(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C41H56N8O14 — CID 129011272

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 129011272) has the molecular formula C41H56N8O14 and a molecular weight of 884.94 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 129011272
• Molecular Formula: C41H56N8O14
• Molecular Weight: 884.94 g/mol
• Exact Mass: 884.39
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C41H56N8O14/c1-22(2)18-30(39(60)49-31(19-25-10-12-27(50)13-11-25)40(61)47-28(35(42)56)14-16-33(52)53)48-37(58)24(4)44-38(59)29(15-17-34(54)55)46-32(51)20-43-36(57)23(3)45-41(62)63-21-26-8-6-5-7-9-26/h5-13,22-24,28-31,50H,14-21H2,1-4H3,(H2,42,56)(H,43,57)(H,44,59)(H,45,62)(H,46,51)(H,47,61)(H,48,58)(H,49,60)(H,52,53)(H,54,55)/t23-,24-,28-,29-,30-,31-/m0/s1
• InChIKey: CQSGXKLJCUOTPY-WCLCNARLSA-N
• XLogP: -0.93
• TPSA: 350.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.94
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 129011272) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CQSGXKLJCUOTPY-WCLCNARLSA-N. The full InChI is InChI=1S/C41H56N8O14/c1-22(2)18-30(39(60)49-31(19-25-10-12-27(50)13-11-25)40(61)47-28(35(42)56)14-16-33(52)53)48-37(58)24(4)44-38(59)29(15-17-34(54)55)46-32(51)20-43-36(57)23(3)45-41(62)63-21-26-8-6-5-7-9-26/h5-13,22-24,28-31,50H,14-21H2,1-4H3,(H2,42,56)(H,43,57)(H,44,59)(H,45,62)(H,46,51)(H,47,61)(H,48,58)(H,49,60)(H,52,53)(H,54,55)/t23-,24-,28-,29-,30-,31-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 884.94 g/mol, XLogP of -0.93, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 129011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).