(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid

C55H97N5O8 — CID 174344291

About (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174344291) has the molecular formula C55H97N5O8 and a molecular weight of 956.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 174344291
• Molecular Formula: C55H97N5O8
• Molecular Weight: 956.41 g/mol
• Exact Mass: 955.73
• IUPAC Name: (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCCCCCCCCCCCCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C55H97N5O8/c1-13-15-16-17-18-19-20-21-22-23-24-25-29-35-59(9)49(40(5)6)52(63)58-48(39(3)4)53(64)60(10)50(41(7)14-2)46(67-11)37-47(61)56-34-30-33-44-38-55(44,68-12)42(8)51(62)57-45(54(65)66)36-43-31-27-26-28-32-43/h26-28,31-32,39-42,44-46,48-50H,13-25,29-30,33-38H2,1-12H3,(H,56,61)(H,57,62)(H,58,63)(H,65,66)/t41-,42-,44+,45-,46+,48-,49-,50-,55+/m0/s1
• InChIKey: PKAYHWWJZDJYAK-FNQSAGBXSA-N
• XLogP: 9.20
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.41
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid (CID 174344291) is (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid is CCCCCCCCCCCCCCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)NCCC[C@@H]1C[C@@]1(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PKAYHWWJZDJYAK-FNQSAGBXSA-N. The full InChI is InChI=1S/C55H97N5O8/c1-13-15-16-17-18-19-20-21-22-23-24-25-29-35-59(9)49(40(5)6)52(63)58-48(39(3)4)53(64)60(10)50(41(7)14-2)46(67-11)37-47(61)56-34-30-33-44-38-55(44,68-12)42(8)51(62)57-45(54(65)66)36-43-31-27-26-28-32-43/h26-28,31-32,39-42,44-46,48-50H,13-25,29-30,33-38H2,1-12H3,(H,56,61)(H,57,62)(H,58,63)(H,65,66)/t41-,42-,44+,45-,46+,48-,49-,50-,55+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 956.41 g/mol, XLogP of 9.20, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[(1S,2R)-1-methoxy-2-[3-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(pentadecyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]amino]propyl]cyclopropyl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).