(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid

C33H56N3O6P — CID 137482818

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid (PubChem CID 137482818) has the molecular formula C33H56N3O6P and a molecular weight of 621.80 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid
• PubChem CID: 137482818
• Molecular Formula: C33H56N3O6P
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.39
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid
• SMILES: CCCC(P)c1ccc(C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C)C(=O)O)cc1
• InChI: InChI=1S/C33H56N3O6P/c1-9-12-28(43)24-16-14-23(15-17-24)19-25(33(39)40)34-32(38)22(4)31(42-8)26-13-11-18-36(26)29(37)20-27(41-7)30(35(5)6)21(3)10-2/h14-17,21-22,25-28,30-31H,9-13,18-20,43H2,1-8H3,(H,34,38)(H,39,40)/t21-,22+,25-,26-,27+,28?,30?,31+/m0/s1
• InChIKey: WTPKVKVSYBZKLX-ODHXYZLXSA-N
• XLogP: 4.54
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid (CID 137482818) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid is CCCC(P)c1ccc(C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid?

The InChIKey is WTPKVKVSYBZKLX-ODHXYZLXSA-N. The full InChI is InChI=1S/C33H56N3O6P/c1-9-12-28(43)24-16-14-23(15-17-24)19-25(33(39)40)34-32(38)22(4)31(42-8)26-13-11-18-36(26)29(37)20-27(41-7)30(35(5)6)21(3)10-2/h14-17,21-22,25-28,30-31H,9-13,18-20,43H2,1-8H3,(H,34,38)(H,39,40)/t21-,22+,25-,26-,27+,28?,30?,31+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid has a molecular weight of 621.80 g/mol, XLogP of 4.54, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[4-(1-phosphanylbutyl)phenyl]propanoic acid is sourced from PubChem (CID 137482818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).