(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C47H73N5O8 — CID 158881429

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158881429) has the molecular formula C47H73N5O8 and a molecular weight of 836.13 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 158881429
• Molecular Formula: C47H73N5O8
• Molecular Weight: 836.13 g/mol
• Exact Mass: 835.55
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(N)c1)C(C)C
• InChI: InChI=1S/C47H73N5O8/c1-12-31(6)43(51(9)46(56)36(29(2)3)26-39(53)42(30(4)5)50(8)28-34-20-16-21-35(48)24-34)40(59-10)27-41(54)52-23-17-22-38(52)44(60-11)32(7)45(55)49-37(47(57)58)25-33-18-14-13-15-19-33/h13-16,18-21,24,29-32,36-38,40,42-44H,12,17,22-23,25-28,48H2,1-11H3,(H,49,55)(H,57,58)/t31-,32+,36-,37-,38-,40+,42-,43?,44+/m0/s1
• InChIKey: JDBLMYDSLQGUJG-JRIPWIKUSA-N
• XLogP: 5.69
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.13
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 158881429) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(N)c1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JDBLMYDSLQGUJG-JRIPWIKUSA-N. The full InChI is InChI=1S/C47H73N5O8/c1-12-31(6)43(51(9)46(56)36(29(2)3)26-39(53)42(30(4)5)50(8)28-34-20-16-21-35(48)24-34)40(59-10)27-41(54)52-23-17-22-38(52)44(60-11)32(7)45(55)49-37(47(57)58)25-33-18-14-13-15-19-33/h13-16,18-21,24,29-32,36-38,40,42-44H,12,17,22-23,25-28,48H2,1-11H3,(H,49,55)(H,57,58)/t31-,32+,36-,37-,38-,40+,42-,43?,44+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 836.13 g/mol, XLogP of 5.69, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158881429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).