(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C46H61N13O6 — CID 102221875

About (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 102221875) has the molecular formula C46H61N13O6 and a molecular weight of 892.08 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 102221875
• Molecular Formula: C46H61N13O6
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.49
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: C=CCN(CC#CCN(NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)CC=C
• InChI: InChI=1S/C46H61N13O6/c1-4-21-58(22-5-2)23-13-14-24-59(46(65)56-39(25-32-15-7-6-8-16-32)45(64)54-38(41(49)60)19-11-12-20-47)57-42(61)31(3)53-44(63)40(26-33-28-51-37-18-10-9-17-35(33)37)55-43(62)36(48)27-34-29-50-30-52-34/h4-10,15-18,28-31,36,38-40,51H,1-2,11-12,19-27,47-48H2,3H3,(H2,49,60)(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,65)(H,57,61)/t31-,36-,38-,39+,40-/m0/s1
• InChIKey: WWURTHHJODJVMS-HHWCYHBSSA-N
• XLogP: 0.42
• TPSA: 291.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 102221875) is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is C=CCN(CC#CCN(NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)CC=C.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is WWURTHHJODJVMS-HHWCYHBSSA-N. The full InChI is InChI=1S/C46H61N13O6/c1-4-21-58(22-5-2)23-13-14-24-59(46(65)56-39(25-32-15-7-6-8-16-32)45(64)54-38(41(49)60)19-11-12-20-47)57-42(61)31(3)53-44(63)40(26-33-28-51-37-18-10-9-17-35(33)37)55-43(62)36(48)27-34-29-50-30-52-34/h4-10,15-18,28-31,36,38-40,51H,1-2,11-12,19-27,47-48H2,3H3,(H2,49,60)(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,65)(H,57,61)/t31-,36-,38-,39+,40-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 892.08 g/mol, XLogP of 0.42, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[4-[bis(prop-2-enyl)amino]but-2-ynyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 102221875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).