2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide

C58H93N9O10 — CID 146417934

About 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide

2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide (PubChem CID 146417934) has the molecular formula C58H93N9O10 and a molecular weight of 1076.43 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide.

Molecular Properties

• Compound Name: 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide
• PubChem CID: 146417934
• Molecular Formula: C58H93N9O10
• Molecular Weight: 1076.43 g/mol
• Exact Mass: 1075.70
• IUPAC Name: 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)C(Cc1ccccc1)C(=O)Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C58H93N9O10/c1-15-37(8)51(66(12)57(74)49(35(4)5)64-56(73)50(36(6)7)65(10)11)46(76-13)33-47(69)67-30-20-24-44(67)53(77-14)38(9)52(70)42(31-39-21-17-16-18-22-39)45(68)32-40-25-27-41(28-26-40)62-54(71)43(23-19-29-61-58(60)75)63-55(72)48(59)34(2)3/h16-18,21-22,25-28,34-38,42-44,46,48-51,53H,15,19-20,23-24,29-33,59H2,1-14H3,(H,62,71)(H,63,72)(H,64,73)(H3,60,61,75)/t37-,38-,42?,43?,44?,46+,48?,49?,50?,51-,53+/m0/s1
• InChIKey: HUJAJTFKDPVFHG-JBMLOHIOSA-N
• XLogP: 4.73
• TPSA: 264.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide?

The IUPAC name of 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide (CID 146417934) is 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide.

What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide?

The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)C(Cc1ccccc1)C(=O)Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide?

The InChIKey is HUJAJTFKDPVFHG-JBMLOHIOSA-N. The full InChI is InChI=1S/C58H93N9O10/c1-15-37(8)51(66(12)57(74)49(35(4)5)64-56(73)50(36(6)7)65(10)11)46(76-13)33-47(69)67-30-20-24-44(67)53(77-14)38(9)52(70)42(31-39-21-17-16-18-22-39)45(68)32-40-25-27-41(28-26-40)62-54(71)43(23-19-29-61-58(60)75)63-55(72)48(59)34(2)3/h16-18,21-22,25-28,34-38,42-44,46,48-51,53H,15,19-20,23-24,29-33,59H2,1-14H3,(H,62,71)(H,63,72)(H,64,73)(H3,60,61,75)/t37-,38-,42?,43?,44?,46+,48?,49?,50?,51-,53+/m0/s1.

What are the key properties of 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide?

2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide has a molecular weight of 1076.43 g/mol, XLogP of 4.73, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-3-methylbutanoyl)amino]-N-[4-[(5R,6R)-3-benzyl-6-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-2,4-dioxohexyl]phenyl]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 146417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).