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

C58H95N11O10 — CID 146417979

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

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide (PubChem CID 146417979) has the molecular formula C58H95N11O10 and a molecular weight of 1106.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide
• PubChem CID: 146417979
• Molecular Formula: C58H95N11O10
• Molecular Weight: 1106.46 g/mol
• Exact Mass: 1105.73
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)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/C58H95N11O10/c1-15-37(8)50(68(12)57(76)48(35(4)5)66-56(75)49(36(6)7)67(10)11)45(78-13)32-46(70)69-30-20-24-44(69)51(79-14)38(9)52(71)65-43(31-39-21-17-16-18-22-39)53(72)62-33-40-25-27-41(28-26-40)63-54(73)42(23-19-29-61-58(60)77)64-55(74)47(59)34(2)3/h16-18,21-22,25-28,34-38,42-45,47-51H,15,19-20,23-24,29-33,59H2,1-14H3,(H,62,72)(H,63,73)(H,64,74)(H,65,71)(H,66,75)(H3,60,61,77)/t37-,38+,42-,43?,44-,45+,47-,48-,49-,50-,51+/m0/s1
• InChIKey: GFDVTWLBVHMOCZ-SZNRTSPMSA-N
• XLogP: 3.53
• TPSA: 288.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	8
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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide (CID 146417979) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)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 (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide?

The InChIKey is GFDVTWLBVHMOCZ-SZNRTSPMSA-N. The full InChI is InChI=1S/C58H95N11O10/c1-15-37(8)50(68(12)57(76)48(35(4)5)66-56(75)49(36(6)7)67(10)11)45(78-13)32-46(70)69-30-20-24-44(69)51(79-14)38(9)52(71)65-43(31-39-21-17-16-18-22-39)53(72)62-33-40-25-27-41(28-26-40)63-54(73)42(23-19-29-61-58(60)77)64-55(74)47(59)34(2)3/h16-18,21-22,25-28,34-38,42-45,47-51H,15,19-20,23-24,29-33,59H2,1-14H3,(H,62,72)(H,63,73)(H,64,74)(H,65,71)(H,66,75)(H3,60,61,77)/t37-,38+,42-,43?,44-,45+,47-,48-,49-,50-,51+/m0/s1.

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

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide has a molecular weight of 1106.46 g/mol, XLogP of 3.53, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]pentanamide is sourced from PubChem (CID 146417979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).