(4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

C102H149N15O19S — CID 166909574

About (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

(4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 166909574) has the molecular formula C102H149N15O19S and a molecular weight of 1921.47 g/mol. Its IUPAC name is (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 166909574
• Molecular Formula: C102H149N15O19S
• Molecular Weight: 1921.47 g/mol
• Exact Mass: 1920.09
• IUPAC Name: (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCC(=O)N4Cc5ccccc5/C=C(/C)c5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C102H149N15O19S/c1-18-21-22-28-51-116(96(128)89(66(8)19-2)114-93(126)80-36-27-29-50-115(80)16)81(64(4)5)54-82(135-20-3)95-112-78(60-137-95)92(125)109-74(55-102(14,15)97(129)130)53-68-37-41-72(42-38-68)107-85(120)57-105-99(132)136-59-69-39-43-73(44-40-69)108-90(123)76(34-30-49-104-98(103)131)111-94(127)88(65(6)7)113-91(124)77(45-48-87(122)133-17)110-84(119)56-100(10,11)62-134-63-101(12,13)61-106-83(118)46-47-86(121)117-58-71-32-24-23-31-70(71)52-67(9)75-33-25-26-35-79(75)117/h23-26,31-33,35,37-44,52,60,64-66,74,76-77,80-82,88-89H,18-22,27-30,34,36,45-51,53-59,61-63H2,1-17H3,(H,105,132)(H,106,118)(H,107,120)(H,108,123)(H,109,125)(H,110,119)(H,111,127)(H,113,124)(H,114,126)(H,129,130)(H3,103,104,131)/b67-52-/t66-,74-,76-,77-,80+,81+,82+,88-,89-/m0/s1
• InChIKey: YUUXCNJVGSRMIM-LLURGOEVSA-N
• XLogP: 12.68
• TPSA: 465.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 55
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1921.47
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 166909574) is (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CCC(=O)N4Cc5ccccc5/C=C(/C)c5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The InChIKey is YUUXCNJVGSRMIM-LLURGOEVSA-N. The full InChI is InChI=1S/C102H149N15O19S/c1-18-21-22-28-51-116(96(128)89(66(8)19-2)114-93(126)80-36-27-29-50-115(80)16)81(64(4)5)54-82(135-20-3)95-112-78(60-137-95)92(125)109-74(55-102(14,15)97(129)130)53-68-37-41-72(42-38-68)107-85(120)57-105-99(132)136-59-69-39-43-73(44-40-69)108-90(123)76(34-30-49-104-98(103)131)111-94(127)88(65(6)7)113-91(124)77(45-48-87(122)133-17)110-84(119)56-100(10,11)62-134-63-101(12,13)61-106-83(118)46-47-86(121)117-58-71-32-24-23-31-70(71)52-67(9)75-33-25-26-35-79(75)117/h23-26,31-33,35,37-44,52,60,64-66,74,76-77,80-82,88-89H,18-22,27-30,34,36,45-51,53-59,61-63H2,1-17H3,(H,105,132)(H,106,118)(H,107,120)(H,108,123)(H,109,125)(H,110,119)(H,111,127)(H,113,124)(H,114,126)(H,129,130)(H3,103,104,131)/b67-52-/t66-,74-,76-,77-,80+,81+,82+,88-,89-/m0/s1.

What are the key properties of (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

(4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 1921.47 g/mol, XLogP of 12.68, 55 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-[[4-[2,2-dimethyl-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]propoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 166909574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).