(4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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

C102H147N15O19S — CID 166909615

About (4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 166909615) has the molecular formula C102H147N15O19S and a molecular weight of 1919.45 g/mol. Its IUPAC name is (4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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: 166909615
• Molecular Formula: C102H147N15O19S
• Molecular Weight: 1919.45 g/mol
• Exact Mass: 1918.07
• IUPAC Name: (4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)N4Cc5ccccc5C5=C(C5)c5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C102H147N15O19S/c1-17-20-21-27-50-116(96(128)89(65(8)18-2)114-93(126)80-35-26-28-49-115(80)15)81(63(4)5)53-82(135-19-3)95-112-78(59-137-95)92(125)109-71(54-102(13,14)97(129)130)51-66-36-40-69(41-37-66)107-85(120)56-105-99(132)136-58-67-38-42-70(43-39-67)108-90(123)76(33-29-48-104-98(103)131)111-94(127)88(64(6)7)113-91(124)77(44-47-87(122)133-16)110-84(119)55-100(9,10)61-134-62-101(11,12)60-106-83(118)45-46-86(121)117-57-68-30-22-23-31-72(68)74-52-75(74)73-32-24-25-34-79(73)117/h22-25,30-32,34,36-43,59,63-65,71,76-77,80-82,88-89H,17-21,26-29,33,35,44-58,60-62H2,1-16H3,(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)/t65-,71-,76-,77-,80+,81+,82+,88-,89-/m0/s1
• InChIKey: TVTNUOOCULTTPX-NOWPTJIISA-N
• XLogP: 12.43
• 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	1919.45
LogP ≤ 5	12.43
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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 166909615) is (4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)N4Cc5ccccc5C5=C(C5)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 TVTNUOOCULTTPX-NOWPTJIISA-N. The full InChI is InChI=1S/C102H147N15O19S/c1-17-20-21-27-50-116(96(128)89(65(8)18-2)114-93(126)80-35-26-28-49-115(80)15)81(63(4)5)53-82(135-19-3)95-112-78(59-137-95)92(125)109-71(54-102(13,14)97(129)130)51-66-36-40-69(41-37-66)107-85(120)56-105-99(132)136-58-67-38-42-70(43-39-67)108-90(123)76(33-29-48-104-98(103)131)111-94(127)88(64(6)7)113-91(124)77(44-47-87(122)133-16)110-84(119)55-100(9,10)61-134-62-101(11,12)60-106-83(118)45-46-86(121)117-57-68-30-22-23-31-72(68)74-52-75(74)73-32-24-25-34-79(73)117/h22-25,30-32,34,36-43,59,63-65,71,76-77,80-82,88-89H,17-21,26-29,33,35,44-58,60-62H2,1-16H3,(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)/t65-,71-,76-,77-,80+,81+,82+,88-,89-/m0/s1.

What are the key properties of (4S)-5-[4-[[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 1919.45 g/mol, XLogP of 12.43, 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)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[[4-(11-azatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaen-11-yl)-4-oxobutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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 166909615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).