(4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C36H61N11O16S — CID 134825755

About (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134825755) has the molecular formula C36H61N11O16S and a molecular weight of 936.01 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 134825755
• Molecular Formula: C36H61N11O16S
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.40
• IUPAC Name: (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C36H61N11O16S/c1-17(49)28(45-25(52)14-40-35(61)29(18(2)50)46-33(59)23-7-5-11-47(23)26(53)12-38)34(60)39-13-24(51)41-20(8-9-27(54)55)31(57)43-21(15-48)32(58)42-19(6-3-4-10-37)30(56)44-22(16-64)36(62)63/h17-23,28-29,48-50,64H,3-16,37-38H2,1-2H3,(H,39,60)(H,40,61)(H,41,51)(H,42,58)(H,43,57)(H,44,56)(H,45,52)(H,46,59)(H,54,55)(H,62,63)/t17-,18-,19+,20+,21+,22+,23+,28+,29+/m1/s1
• InChIKey: CJUPGMXYJNWSPP-IVQIPIEISA-N
• XLogP: -8.16
• TPSA: 440.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 134825755) is (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CJUPGMXYJNWSPP-IVQIPIEISA-N. The full InChI is InChI=1S/C36H61N11O16S/c1-17(49)28(45-25(52)14-40-35(61)29(18(2)50)46-33(59)23-7-5-11-47(23)26(53)12-38)34(60)39-13-24(51)41-20(8-9-27(54)55)31(57)43-21(15-48)32(58)42-19(6-3-4-10-37)30(56)44-22(16-64)36(62)63/h17-23,28-29,48-50,64H,3-16,37-38H2,1-2H3,(H,39,60)(H,40,61)(H,41,51)(H,42,58)(H,43,57)(H,44,56)(H,45,52)(H,46,59)(H,54,55)(H,62,63)/t17-,18-,19+,20+,21+,22+,23+,28+,29+/m1/s1.

What are the key properties of (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 936.01 g/mol, XLogP of -8.16, 29 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134825755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).