4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide

C74H115N11O13 — CID 161162119

About 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide

4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide (PubChem CID 161162119) has the molecular formula C74H115N11O13 and a molecular weight of 1366.80 g/mol. Its IUPAC name is 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide
• PubChem CID: 161162119
• Molecular Formula: C74H115N11O13
• Molecular Weight: 1366.80 g/mol
• Exact Mass: 1365.87
• IUPAC Name: 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)CC2(C#N)CCC(C(=O)NC)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C74H115N11O13/c1-16-48(8)66(84(13)72(95)64(46(4)5)82-71(94)65(47(6)7)83(11)12)60(97-14)41-62(90)85-37-21-25-57(85)67(98-15)49(9)58(87)40-54(38-50-22-18-17-19-23-50)69(92)79-43-51-26-28-55(29-27-51)80-70(93)53(24-20-36-78-73(76)96)39-59(88)63(45(2)3)81-61(89)31-30-56(86)42-74(44-75)34-32-52(33-35-74)68(91)77-10/h17-19,22-23,26-29,45-49,52-54,57,60,63-67H,16,20-21,24-25,30-43H2,1-15H3,(H,77,91)(H,79,92)(H,80,93)(H,81,89)(H,82,94)(H3,76,78,96)/t48-,49-,52?,53+,54+,57-,60+,63-,64-,65-,66-,67+,74?/m0/s1
• InChIKey: HWFVPHSEWJZTPH-YXZISEPOSA-N
• XLogP: 7.06
• TPSA: 337.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	7
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 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide (CID 161162119) is 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)CC2(C#N)CCC(C(=O)NC)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide?

The InChIKey is HWFVPHSEWJZTPH-YXZISEPOSA-N. The full InChI is InChI=1S/C74H115N11O13/c1-16-48(8)66(84(13)72(95)64(46(4)5)82-71(94)65(47(6)7)83(11)12)60(97-14)41-62(90)85-37-21-25-57(85)67(98-15)49(9)58(87)40-54(38-50-22-18-17-19-23-50)69(92)79-43-51-26-28-55(29-27-51)80-70(93)53(24-20-36-78-73(76)96)39-59(88)63(45(2)3)81-61(89)31-30-56(86)42-74(44-75)34-32-52(33-35-74)68(91)77-10/h17-19,22-23,26-29,45-49,52-54,57,60,63-67H,16,20-21,24-25,30-43H2,1-15H3,(H,77,91)(H,79,92)(H,80,93)(H,81,89)(H,82,94)(H3,76,78,96)/t48-,49-,52?,53+,54+,57-,60+,63-,64-,65-,66-,67+,74?/m0/s1.

What are the key properties of 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide?

4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide has a molecular weight of 1366.80 g/mol, XLogP of 7.06, 41 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 161162119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).