(3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C87H123F6N15O22S3 — CID 130294878

About (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 130294878) has the molecular formula C87H123F6N15O22S3 and a molecular weight of 1941.21 g/mol. Its IUPAC name is (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 130294878
• Molecular Formula: C87H123F6N15O22S3
• Molecular Weight: 1941.21 g/mol
• Exact Mass: 1939.80
• IUPAC Name: (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCC(=O)OCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CCOCCOCCNC(=O)CN2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C87H123F6N15O22S3/c1-9-18-73(115)129-50-108(82(121)74(52(5)10-2)103-80(120)66-22-14-15-31-106(66)8)67(51(3)4)45-69(130-54(7)109)81-102-64(48-131-81)79(119)98-60(42-55-24-26-61(110)27-25-55)39-53(6)76(116)104-105-85(124)127-37-38-132-133-49-65(83(122)123)101-78(118)63(44-72(113)114)100-77(117)62(21-16-29-97-84(94)95)99-70(111)28-33-125-35-36-126-34-30-96-71(112)46-107-32-17-23-68(75(107)57-19-12-11-13-20-57)128-47-56-40-58(86(88,89)90)43-59(41-56)87(91,92)93/h11-13,19-20,24-27,40-41,43,48,51-53,60,62-63,65-69,74-75,110H,9-10,14-18,21-23,28-39,42,44-47,49-50H2,1-8H3,(H,96,112)(H,98,119)(H,99,111)(H,100,117)(H,101,118)(H,103,120)(H,104,116)(H,105,124)(H,113,114)(H,122,123)(H4,94,95,97)/t52-,53-,60+,62?,63+,65-,66+,67+,68-,69+,74?,75?/m0/s1
• InChIKey: DWVGSFDQXIARKX-GISALIJASA-N
• XLogP: 7.59
• TPSA: 521.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 55
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.21
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 130294878) is (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is CCCC(=O)OCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CCOCCOCCNC(=O)CN2CCC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)C(=O)O)cs1)C(C)C.

What is the InChIKey of (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DWVGSFDQXIARKX-GISALIJASA-N. The full InChI is InChI=1S/C87H123F6N15O22S3/c1-9-18-73(115)129-50-108(82(121)74(52(5)10-2)103-80(120)66-22-14-15-31-106(66)8)67(51(3)4)45-69(130-54(7)109)81-102-64(48-131-81)79(119)98-60(42-55-24-26-61(110)27-25-55)39-53(6)76(116)104-105-85(124)127-37-38-132-133-49-65(83(122)123)101-78(118)63(44-72(113)114)100-77(117)62(21-16-29-97-84(94)95)99-70(111)28-33-125-35-36-126-34-30-96-71(112)46-107-32-17-23-68(75(107)57-19-12-11-13-20-57)128-47-56-40-58(86(88,89)90)43-59(41-56)87(91,92)93/h11-13,19-20,24-27,40-41,43,48,51-53,60,62-63,65-69,74-75,110H,9-10,14-18,21-23,28-39,42,44-47,49-50H2,1-8H3,(H,96,112)(H,98,119)(H,99,111)(H,100,117)(H,101,118)(H,103,120)(H,104,116)(H,105,124)(H,113,114)(H,122,123)(H4,94,95,97)/t52-,53-,60+,62?,63+,65-,66+,67+,68-,69+,74?,75?/m0/s1.

What are the key properties of (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

(3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1941.21 g/mol, XLogP of 7.59, 55 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[[2-[3-[2-[2-[[2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).