[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

C73H112N8O22S3 — CID 161219504

IUPAC[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CS)NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C.CC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CSSc2ncccc2[N+](=O)[O-])NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C
InChIInChI=1S/C39H57N5O12S2.C34H55N3O10S/c1-25(2)34(47)43-39(8,9)32(45)19-26(3)20-52-17-18-53-21-27(4)41-33(46)23-54-29-14-12-28(13-15-29)22-55-36(48)30(42-37(49)56-38(5,6)7)24-57-58-35-31(44(50)51)11-10-16-40-35;1-22(2)30(40)37-34(8,9)28(38)16-23(3)17-43-14-15-44-18-24(4)35-29(39)20-45-26-12-10-25(11-13-26)19-46-31(41)27(21-48)36-32(42)47-33(5,6)7/h10-16,25-27,30H,17-24H2,1-9H3,(H,41,46)(H,42,49)(H,43,47);10-13,22-24,27,48H,14-21H2,1-9H3,(H,35,39)(H,36,42)(H,37,40)/t26?,27?,30-;23?,24?,27-/m00/s1
InChIKeyUXHYGEFCRKSKQP-WCCHOMBTSA-N
MW1549.93 g/mol
LogP9.05
Rot. Bonds46

About [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (PubChem CID 161219504) has the molecular formula C73H112N8O22S3 and a molecular weight of 1549.93 g/mol. Its IUPAC name is [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
PubChem CID161219504
Molecular FormulaC73H112N8O22S3
Molecular Weight1549.93 g/mol
Exact Mass1548.71
IUPAC Name[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CS)NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C.CC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CSSc2ncccc2[N+](=O)[O-])NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C
InChIInChI=1S/C39H57N5O12S2.C34H55N3O10S/c1-25(2)34(47)43-39(8,9)32(45)19-26(3)20-52-17-18-53-21-27(4)41-33(46)23-54-29-14-12-28(13-15-29)22-55-36(48)30(42-37(49)56-38(5,6)7)24-57-58-35-31(44(50)51)11-10-16-40-35;1-22(2)30(40)37-34(8,9)28(38)16-23(3)17-43-14-15-44-18-24(4)35-29(39)20-45-26-12-10-25(11-13-26)19-46-31(41)27(21-48)36-32(42)47-33(5,6)7/h10-16,25-27,30H,17-24H2,1-9H3,(H,41,46)(H,42,49)(H,43,47);10-13,22-24,27,48H,14-21H2,1-9H3,(H,35,39)(H,36,42)(H,37,40)/t26?,27?,30-;23?,24?,27-/m00/s1
InChIKeyUXHYGEFCRKSKQP-WCCHOMBTSA-N
XLogP9.05
TPSA391.21 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001549.93
LogP ≤ 59.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate with MolForge

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Related Compounds

[4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate
CID 161291096
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate
CID 147519564
(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14061052
methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67775291
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069183
tert-butyl N-[(2S)-3-(4-butoxyphenyl)-1-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-1-oxopropan-2-yl]carbamate
CID 88910496
2-amino-4-[(2-methylpropan-2-yl)oxy]-2-[(3-nitro-2-pyridinyl)sulfanyl]-4-oxo-3-sulfanylbutanoic acid
CID 20977495

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The IUPAC name of [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (CID 161219504) is [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.
What is the SMILES notation for [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The canonical SMILES for [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is CC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CS)NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C.CC(COCCOCC(C)NC(=O)COc1ccc(COC(=O)[C@H](CSSc2ncccc2[N+](=O)[O-])NC(=O)OC(C)(C)C)cc1)CC(=O)C(C)(C)NC(=O)C(C)C.
What is the InChIKey of [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The InChIKey is UXHYGEFCRKSKQP-WCCHOMBTSA-N. The full InChI is InChI=1S/C39H57N5O12S2.C34H55N3O10S/c1-25(2)34(47)43-39(8,9)32(45)19-26(3)20-52-17-18-53-21-27(4)41-33(46)23-54-29-14-12-28(13-15-29)22-55-36(48)30(42-37(49)56-38(5,6)7)24-57-58-35-31(44(50)51)11-10-16-40-35;1-22(2)30(40)37-34(8,9)28(38)16-23(3)17-43-14-15-44-18-24(4)35-29(39)20-45-26-12-10-25(11-13-26)19-46-31(41)27(21-48)36-32(42)47-33(5,6)7/h10-16,25-27,30H,17-24H2,1-9H3,(H,41,46)(H,42,49)(H,43,47);10-13,22-24,27,48H,14-21H2,1-9H3,(H,35,39)(H,36,42)(H,37,40)/t26?,27?,30-;23?,24?,27-/m00/s1.
What are the key properties of [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate has a molecular weight of 1549.93 g/mol, XLogP of 9.05, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 161219504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).