(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C56H75N13O14 — CID 10124548

About (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 10124548) has the molecular formula C56H75N13O14 and a molecular weight of 1154.29 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 10124548
• Molecular Formula: C56H75N13O14
• Molecular Weight: 1154.29 g/mol
• Exact Mass: 1153.56
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C56H75N13O14/c1-31(70)47(56(82)83)67-49(75)38(11-4-5-21-57)62-51(77)42(27-34-29-58-30-61-34)64-48(74)39(19-20-46(72)73)63-52(78)44-13-8-24-69(44)55(81)43(25-32-15-17-35(71)18-16-32)66-50(76)41(26-33-28-60-37-10-3-2-9-36(33)37)65-53(79)45-14-7-23-68(45)54(80)40-12-6-22-59-40/h2-3,9-10,15-18,28-31,38-45,47,59-60,70-71H,4-8,11-14,19-27,57H2,1H3,(H,58,61)(H,62,77)(H,63,78)(H,64,74)(H,65,79)(H,66,76)(H,67,75)(H,72,73)(H,82,83)/t31-,38+,39+,40+,41+,42+,43+,44+,45+,47+/m1/s1
• InChIKey: BYGJMOJAEBRDQW-QITKPWJVSA-N
• XLogP: -1.27
• TPSA: 412.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.29
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 10124548) is (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is BYGJMOJAEBRDQW-QITKPWJVSA-N. The full InChI is InChI=1S/C56H75N13O14/c1-31(70)47(56(82)83)67-49(75)38(11-4-5-21-57)62-51(77)42(27-34-29-58-30-61-34)64-48(74)39(19-20-46(72)73)63-52(78)44-13-8-24-69(44)55(81)43(25-32-15-17-35(71)18-16-32)66-50(76)41(26-33-28-60-37-10-3-2-9-36(33)37)65-53(79)45-14-7-23-68(45)54(80)40-12-6-22-59-40/h2-3,9-10,15-18,28-31,38-45,47,59-60,70-71H,4-8,11-14,19-27,57H2,1H3,(H,58,61)(H,62,77)(H,63,78)(H,64,74)(H,65,79)(H,66,76)(H,67,75)(H,72,73)(H,82,83)/t31-,38+,39+,40+,41+,42+,43+,44+,45+,47+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1154.29 g/mol, XLogP of -1.27, 29 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).