(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C74H115N7O10 — CID 161053848

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 161053848) has the molecular formula C74H115N7O10 and a molecular weight of 1262.77 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 161053848
• Molecular Formula: C74H115N7O10
• Molecular Weight: 1262.77 g/mol
• Exact Mass: 1261.87
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(NC(=O)[C@@H](CCCCN)CC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCC(C)(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C74H115N7O10/c1-16-51(6)69(80(13)73(89)58(49(2)3)47-64(84)68(50(4)5)79(11)12)65(90-14)48-67(86)81-42-28-34-61(81)70(91-15)52(7)71(87)78-60(44-54-31-22-18-23-32-54)62(82)45-55-36-38-57(39-37-55)76-72(88)56(33-25-27-41-75)46-63(83)59(43-53-29-20-17-21-30-53)77-66(85)35-24-19-26-40-74(8,9)10/h17-18,20-23,29-32,36-39,49-52,56,58-61,65,68-70H,16,19,24-28,33-35,40-48,75H2,1-15H3,(H,76,88)(H,77,85)(H,78,87)/t51-,52+,56-,58-,59+,60-,61-,65+,68-,69-,70+/m0/s1
• InChIKey: JRQCBUPYEFFGEX-ZEYOGQPJSA-N
• XLogP: 10.63
• TPSA: 226.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.77
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 161053848) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(NC(=O)[C@@H](CCCCN)CC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCC(C)(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is JRQCBUPYEFFGEX-ZEYOGQPJSA-N. The full InChI is InChI=1S/C74H115N7O10/c1-16-51(6)69(80(13)73(89)58(49(2)3)47-64(84)68(50(4)5)79(11)12)65(90-14)48-67(86)81-42-28-34-61(81)70(91-15)52(7)71(87)78-60(44-54-31-22-18-23-32-54)62(82)45-55-36-38-57(39-37-55)76-72(88)56(33-25-27-41-75)46-63(83)59(43-53-29-20-17-21-30-53)77-66(85)35-24-19-26-40-74(8,9)10/h17-18,20-23,29-32,36-39,49-52,56,58-61,65,68-70H,16,19,24-28,33-35,40-48,75H2,1-15H3,(H,76,88)(H,77,85)(H,78,87)/t51-,52+,56-,58-,59+,60-,61-,65+,68-,69-,70+/m0/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1262.77 g/mol, XLogP of 10.63, 41 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-4-[4-[[(2S,5R)-2-(4-aminobutyl)-5-(7,7-dimethyloctanoylamino)-4-oxo-6-phenylhexanoyl]amino]phenyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 161053848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).