(4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C39H59N9O13 — CID 101167053

About (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101167053) has the molecular formula C39H59N9O13 and a molecular weight of 861.95 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101167053
• Molecular Formula: C39H59N9O13
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.42
• IUPAC Name: (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)[C@@H](CO[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(C)=O
• InChI: InChI=1S/C39H59N9O13/c1-5-21(2)29(44-23(4)49)20-61-22(3)36(57)42-17-33(53)46-28(15-24-9-7-6-8-10-24)39(60)48-19-25(50)16-30(48)38(59)43-18-32(52)45-27(12-14-34(54)55)37(58)47-26(35(41)56)11-13-31(40)51/h6-10,21-22,25-30,50H,5,11-20H2,1-4H3,(H2,40,51)(H2,41,56)(H,42,57)(H,43,59)(H,44,49)(H,45,52)(H,46,53)(H,47,58)(H,54,55)/t21?,22-,25+,26-,27-,28-,29+,30-/m0/s1
• InChIKey: MRODBYXMFLJSDS-YDDAHNMGSA-N
• XLogP: -3.55
• TPSA: 347.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 101167053) is (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)[C@@H](CO[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(C)=O.

What is the InChIKey of (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MRODBYXMFLJSDS-YDDAHNMGSA-N. The full InChI is InChI=1S/C39H59N9O13/c1-5-21(2)29(44-23(4)49)20-61-22(3)36(57)42-17-33(53)46-28(15-24-9-7-6-8-10-24)39(60)48-19-25(50)16-30(48)38(59)43-18-32(52)45-27(12-14-34(54)55)37(58)47-26(35(41)56)11-13-31(40)51/h6-10,21-22,25-30,50H,5,11-20H2,1-4H3,(H2,40,51)(H2,41,56)(H,42,57)(H,43,59)(H,44,49)(H,45,52)(H,46,53)(H,47,58)(H,54,55)/t21?,22-,25+,26-,27-,28-,29+,30-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 861.95 g/mol, XLogP of -3.55, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[(2S)-2-acetamido-3-methylpentoxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101167053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).