(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C147H218N24O27S5 — CID 161193736

IUPAC(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.O=C(OCCCCc1ccccn1)ON1NNc2ccccc21
InChIInChI=1S/C49H72N8O9S3.C41H65N7O7S.C41H63N5O8S.C16H18N4O3/c1-9-15-42(59)66-30-57(48(63)43(32(5)10-2)53-46(62)39-16-12-14-23-56(39)8)40(31(3)4)27-34(7)47-52-38(29-67-47)45(61)51-36(28-35-18-20-37(58)21-19-35)26-33(6)44(60)54-55-49(64)65-24-25-68-69-41-17-11-13-22-50-41;1-9-13-35(50)55-24-48(41(54)36(26(5)10-2)45-39(53)33-14-11-12-19-47(33)8)34(25(3)4)21-28(7)40-44-32(23-56-40)38(52)43-30(20-27(6)37(51)46-42)22-29-15-17-31(49)18-16-29;1-9-13-35(48)54-24-46(40(51)36(26(5)10-2)44-38(50)33-14-11-12-19-45(33)8)34(25(3)4)21-27(6)39-43-32(23-55-39)37(49)42-30(20-28(7)41(52)53)22-29-15-17-31(47)18-16-29;21-16(22-12-6-4-8-13-7-3-5-11-17-13)23-20-15-10-2-1-9-14(15)18-19-20/h11,13,17-22,29,31-34,36,39-40,43,58H,9-10,12,14-16,23-28,30H2,1-8H3,(H,51,61)(H,53,62)(H,54,60)(H,55,64);15-18,23,25-28,30,33-34,36,49H,9-14,19-22,24,42H2,1-8H3,(H,43,52)(H,45,53)(H,46,51);15-18,23,25-28,30,33-34,36,47H,9-14,19-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53);1-3,5,7,9-11,18-19H,4,6,8,12H2/t32?,33-,34+,36+,39+,40+,43-;26?,27-,28+,30+,33+,34+,36-;26?,27-,28+,30-,33-,34-,36+;/m001./s1
InChIKeyUUBKBCFXAMEOJJ-QQQMOJIJSA-N
MW2913.84 g/mol
LogP21.13
Rot. Bonds74

About (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 161193736) has the molecular formula C147H218N24O27S5 and a molecular weight of 2913.84 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
PubChem CID161193736
Molecular FormulaC147H218N24O27S5
Molecular Weight2913.84 g/mol
Exact Mass2911.50
IUPAC Name(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.O=C(OCCCCc1ccccn1)ON1NNc2ccccc21
InChIInChI=1S/C49H72N8O9S3.C41H65N7O7S.C41H63N5O8S.C16H18N4O3/c1-9-15-42(59)66-30-57(48(63)43(32(5)10-2)53-46(62)39-16-12-14-23-56(39)8)40(31(3)4)27-34(7)47-52-38(29-67-47)45(61)51-36(28-35-18-20-37(58)21-19-35)26-33(6)44(60)54-55-49(64)65-24-25-68-69-41-17-11-13-22-50-41;1-9-13-35(50)55-24-48(41(54)36(26(5)10-2)45-39(53)33-14-11-12-19-47(33)8)34(25(3)4)21-28(7)40-44-32(23-56-40)38(52)43-30(20-27(6)37(51)46-42)22-29-15-17-31(49)18-16-29;1-9-13-35(48)54-24-46(40(51)36(26(5)10-2)44-38(50)33-14-11-12-19-45(33)8)34(25(3)4)21-27(6)39-43-32(23-55-39)37(49)42-30(20-28(7)41(52)53)22-29-15-17-31(47)18-16-29;21-16(22-12-6-4-8-13-7-3-5-11-17-13)23-20-15-10-2-1-9-14(15)18-19-20/h11,13,17-22,29,31-34,36,39-40,43,58H,9-10,12,14-16,23-28,30H2,1-8H3,(H,51,61)(H,53,62)(H,54,60)(H,55,64);15-18,23,25-28,30,33-34,36,49H,9-14,19-22,24,42H2,1-8H3,(H,43,52)(H,45,53)(H,46,51);15-18,23,25-28,30,33-34,36,47H,9-14,19-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53);1-3,5,7,9-11,18-19H,4,6,8,12H2/t32?,33-,34+,36+,39+,40+,43-;26?,27-,28+,30+,33+,34+,36-;26?,27-,28+,30-,33-,34-,36+;/m001./s1
InChIKeyUUBKBCFXAMEOJJ-QQQMOJIJSA-N
XLogP21.13
TPSA671.97 Ų
H-Bond Donors16
H-Bond Acceptors43
Rotatable Bonds74
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002913.84
LogP ≤ 521.13
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The IUPAC name of (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 161193736) is (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.
What is the SMILES notation for (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The canonical SMILES for (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ccccn2)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.O=C(OCCCCc1ccccn1)ON1NNc2ccccc21.
What is the InChIKey of (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The InChIKey is UUBKBCFXAMEOJJ-QQQMOJIJSA-N. The full InChI is InChI=1S/C49H72N8O9S3.C41H65N7O7S.C41H63N5O8S.C16H18N4O3/c1-9-15-42(59)66-30-57(48(63)43(32(5)10-2)53-46(62)39-16-12-14-23-56(39)8)40(31(3)4)27-34(7)47-52-38(29-67-47)45(61)51-36(28-35-18-20-37(58)21-19-35)26-33(6)44(60)54-55-49(64)65-24-25-68-69-41-17-11-13-22-50-41;1-9-13-35(50)55-24-48(41(54)36(26(5)10-2)45-39(53)33-14-11-12-19-47(33)8)34(25(3)4)21-28(7)40-44-32(23-56-40)38(52)43-30(20-27(6)37(51)46-42)22-29-15-17-31(49)18-16-29;1-9-13-35(48)54-24-46(40(51)36(26(5)10-2)44-38(50)33-14-11-12-19-45(33)8)34(25(3)4)21-27(6)39-43-32(23-55-39)37(49)42-30(20-28(7)41(52)53)22-29-15-17-31(47)18-16-29;21-16(22-12-6-4-8-13-7-3-5-11-17-13)23-20-15-10-2-1-9-14(15)18-19-20/h11,13,17-22,29,31-34,36,39-40,43,58H,9-10,12,14-16,23-28,30H2,1-8H3,(H,51,61)(H,53,62)(H,54,60)(H,55,64);15-18,23,25-28,30,33-34,36,49H,9-14,19-22,24,42H2,1-8H3,(H,43,52)(H,45,53)(H,46,51);15-18,23,25-28,30,33-34,36,47H,9-14,19-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53);1-3,5,7,9-11,18-19H,4,6,8,12H2/t32?,33-,34+,36+,39+,40+,43-;26?,27-,28+,30+,33+,34+,36-;26?,27-,28+,30-,33-,34-,36+;/m001./s1.
What are the key properties of (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 2913.84 g/mol, XLogP of 21.13, 74 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2,3-dihydrobenzotriazol-1-yl 4-pyridin-2-ylbutyl carbonate;[[(3R,5R)-5-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate;[[(3R,5R)-5-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 161193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).