[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid

C72H106FN13O14S — CID 175361801

About [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid

[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid (PubChem CID 175361801) has the molecular formula C72H106FN13O14S and a molecular weight of 1428.78 g/mol. Its IUPAC name is [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid.

Molecular Properties

• Compound Name: [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid
• PubChem CID: 175361801
• Molecular Formula: C72H106FN13O14S
• Molecular Weight: 1428.78 g/mol
• Exact Mass: 1427.77
• IUPAC Name: [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)N(Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)NC(=O)O)cs1)C(C)C
• InChI: InChI=1S/C72H106FN13O14S/c1-11-13-14-18-37-84(70(96)63(46(7)12-2)81-66(93)56-23-17-20-36-83(56)10)57(44(3)4)41-58(100-48(9)87)68-79-55(43-101-68)65(92)77-53(40-49-25-29-51(73)30-26-49)39-47(8)69(95)86(82-72(98)99)42-50-27-31-52(32-28-50)76-64(91)54(22-21-35-75-71(74)97)78-67(94)62(45(5)6)80-59(88)24-16-15-19-38-85-60(89)33-34-61(85)90/h25-34,43-47,53-54,56-58,62-63,82H,11-24,35-42H2,1-10H3,(H,76,91)(H,77,92)(H,78,94)(H,80,88)(H,81,93)(H,98,99)(H3,74,75,97)/t46-,47+,53-,54+,56-,57-,58-,62+,63+/m1/s1
• InChIKey: JNCFHEZJUDZGKX-YXYIVGQISA-N
• XLogP: 7.80
• TPSA: 370.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.78
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid?

The IUPAC name of [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid (CID 175361801) is [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid.

What is the SMILES notation for [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid?

The canonical SMILES for [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)N(Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)NC(=O)O)cs1)C(C)C.

What is the InChIKey of [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid?

The InChIKey is JNCFHEZJUDZGKX-YXYIVGQISA-N. The full InChI is InChI=1S/C72H106FN13O14S/c1-11-13-14-18-37-84(70(96)63(46(7)12-2)81-66(93)56-23-17-20-36-83(56)10)57(44(3)4)41-58(100-48(9)87)68-79-55(43-101-68)65(92)77-53(40-49-25-29-51(73)30-26-49)39-47(8)69(95)86(82-72(98)99)42-50-27-31-52(32-28-50)76-64(91)54(22-21-35-75-71(74)97)78-67(94)62(45(5)6)80-59(88)24-16-15-19-38-85-60(89)33-34-61(85)90/h25-34,43-47,53-54,56-58,62-63,82H,11-24,35-42H2,1-10H3,(H,76,91)(H,77,92)(H,78,94)(H,80,88)(H,81,93)(H,98,99)(H3,74,75,97)/t46-,47+,53-,54+,56-,57-,58-,62+,63+/m1/s1.

What are the key properties of [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid?

[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid has a molecular weight of 1428.78 g/mol, XLogP of 7.80, 41 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid is sourced from PubChem (CID 175361801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).