(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

C62H94N10O13S — CID 168969066

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (PubChem CID 168969066) has the molecular formula C62H94N10O13S and a molecular weight of 1219.56 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 168969066
• Molecular Formula: C62H94N10O13S
• Molecular Weight: 1219.56 g/mol
• Exact Mass: 1218.67
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C62H94N10O13S/c1-12-14-15-16-30-71(48(37(3)4)33-49(85-40(8)73)55-69-47(36-86-55)53(76)67-44(34-61(9,10)58(80)81)32-41-22-26-45(74)27-23-41)56(78)51(39(7)13-2)70-57(79)62(11)28-18-31-72(62)60(83)84-35-42-20-24-43(25-21-42)66-52(75)46(19-17-29-65-59(64)82)68-54(77)50(63)38(5)6/h20-27,36-39,44,46,48-51,74H,12-19,28-35,63H2,1-11H3,(H,66,75)(H,67,76)(H,68,77)(H,70,79)(H,80,81)(H3,64,65,82)/t39-,44-,46-,48+,49+,50-,51-,62+/m0/s1
• InChIKey: HFSFLVCIFADURV-HQKLBQLHSA-N
• XLogP: 7.70
• TPSA: 344.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.56
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (CID 168969066) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The InChIKey is HFSFLVCIFADURV-HQKLBQLHSA-N. The full InChI is InChI=1S/C62H94N10O13S/c1-12-14-15-16-30-71(48(37(3)4)33-49(85-40(8)73)55-69-47(36-86-55)53(76)67-44(34-61(9,10)58(80)81)32-41-22-26-45(74)27-23-41)56(78)51(39(7)13-2)70-57(79)62(11)28-18-31-72(62)60(83)84-35-42-20-24-43(25-21-42)66-52(75)46(19-17-29-65-59(64)82)68-54(77)50(63)38(5)6/h20-27,36-39,44,46,48-51,74H,12-19,28-35,63H2,1-11H3,(H,66,75)(H,67,76)(H,68,77)(H,70,79)(H,80,81)(H3,64,65,82)/t39-,44-,46-,48+,49+,50-,51-,62+/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid has a molecular weight of 1219.56 g/mol, XLogP of 7.70, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl]-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).