(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C49H75N9O11 — CID 135700140

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 135700140) has the molecular formula C49H75N9O11 and a molecular weight of 966.19 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 135700140
• Molecular Formula: C49H75N9O11
• Molecular Weight: 966.19 g/mol
• Exact Mass: 965.56
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)NC(=O)C(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C49H75N9O11/c1-10-30(8)41(57-38(60)25-50)47(66)53-34(21-27(2)3)43(62)51-26-39(61)55-37(24-33-19-15-12-16-20-33)56-46(65)40(29(6)7)45(64)52-35(23-32-17-13-11-14-18-32)44(63)58-42(31(9)59)48(67)54-36(49(68)69)22-28(4)5/h11-20,27-31,34-37,40-42,59H,10,21-26,50H2,1-9H3,(H,51,62)(H,52,64)(H,53,66)(H,54,67)(H,55,61)(H,56,65)(H,57,60)(H,58,63)(H,68,69)/t30-,31+,34-,35-,36-,37-,40?,41-,42-/m0/s1
• InChIKey: CAHKUHUAPDHIOV-IXVPKNJZSA-N
• XLogP: 0.41
• TPSA: 316.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.19
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 135700140) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)NC(=O)C(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CAHKUHUAPDHIOV-IXVPKNJZSA-N. The full InChI is InChI=1S/C49H75N9O11/c1-10-30(8)41(57-38(60)25-50)47(66)53-34(21-27(2)3)43(62)51-26-39(61)55-37(24-33-19-15-12-16-20-33)56-46(65)40(29(6)7)45(64)52-35(23-32-17-13-11-14-18-32)44(63)58-42(31(9)59)48(67)54-36(49(68)69)22-28(4)5/h11-20,27-31,34-37,40-42,59H,10,21-26,50H2,1-9H3,(H,51,62)(H,52,64)(H,53,66)(H,54,67)(H,55,61)(H,56,65)(H,57,60)(H,58,63)(H,68,69)/t30-,31+,34-,35-,36-,37-,40?,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 966.19 g/mol, XLogP of 0.41, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(1R)-1-[[2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-phenylethyl]carbamoyl]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 135700140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).