(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C87H122N16O28S3 — CID 118929343

About (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 118929343) has the molecular formula C87H122N16O28S3 and a molecular weight of 1936.22 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 118929343
• Molecular Formula: C87H122N16O28S3
• Molecular Weight: 1936.22 g/mol
• Exact Mass: 1934.78
• IUPAC Name: (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(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@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C87H122N16O28S3/c1-9-19-72(112)130-47-103(82(120)73(49(5)10-2)99-80(119)65-24-17-18-35-102(65)8)66(48(3)4)43-67(131-51(7)104)81-96-63(45-132-81)79(118)91-55(39-54-25-27-56(105)28-26-54)38-50(6)74(113)100-101-87(128)129-36-37-133-134-46-64(85(125)126)95-78(117)62(42-71(110)111)93-75(114)57(88)44-90-76(115)60(40-52-20-13-11-14-21-52)94-77(116)61(41-53-22-15-12-16-23-53)92-69(107)33-34-89-68(106)31-29-58(83(121)122)97-86(127)98-59(84(123)124)30-32-70(108)109/h11-16,20-23,25-28,45,48-50,55,57-62,64-67,73,105H,9-10,17-19,24,29-44,46-47,88H2,1-8H3,(H,89,106)(H,90,115)(H,91,118)(H,92,107)(H,93,114)(H,94,116)(H,95,117)(H,99,119)(H,100,113)(H,101,128)(H,108,109)(H,110,111)(H,121,122)(H,123,124)(H,125,126)(H2,97,98,127)/t49?,50-,55+,57-,58-,59-,60-,61-,62-,64+,65+,66+,67+,73-/m0/s1
• InChIKey: PCXBCKYUWUKOFB-ZAPWOVRESA-N
• XLogP: 2.30
• TPSA: 663.15 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 58
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.22
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 118929343) is (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(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@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is PCXBCKYUWUKOFB-ZAPWOVRESA-N. The full InChI is InChI=1S/C87H122N16O28S3/c1-9-19-72(112)130-47-103(82(120)73(49(5)10-2)99-80(119)65-24-17-18-35-102(65)8)66(48(3)4)43-67(131-51(7)104)81-96-63(45-132-81)79(118)91-55(39-54-25-27-56(105)28-26-54)38-50(6)74(113)100-101-87(128)129-36-37-133-134-46-64(85(125)126)95-78(117)62(42-71(110)111)93-75(114)57(88)44-90-76(115)60(40-52-20-13-11-14-21-52)94-77(116)61(41-53-22-15-12-16-23-53)92-69(107)33-34-89-68(106)31-29-58(83(121)122)97-86(127)98-59(84(123)124)30-32-70(108)109/h11-16,20-23,25-28,45,48-50,55,57-62,64-67,73,105H,9-10,17-19,24,29-44,46-47,88H2,1-8H3,(H,89,106)(H,90,115)(H,91,118)(H,92,107)(H,93,114)(H,94,116)(H,95,117)(H,99,119)(H,100,113)(H,101,128)(H,108,109)(H,110,111)(H,121,122)(H,123,124)(H,125,126)(H2,97,98,127)/t49?,50-,55+,57-,58-,59-,60-,61-,62-,64+,65+,66+,67+,73-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1936.22 g/mol, XLogP of 2.30, 58 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-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-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118929343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).