(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C47H72N14O10 — CID 59040674

About (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 59040674) has the molecular formula C47H72N14O10 and a molecular weight of 993.18 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 59040674
• Molecular Formula: C47H72N14O10
• Molecular Weight: 993.18 g/mol
• Exact Mass: 992.56
• IUPAC Name: (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)[C@H](NC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NN)nc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C47H72N14O10/c1-29(62)39(58-38(63)19-6-3-9-23-52-41(65)34(27-30-13-4-2-5-14-30)57-40(64)31-20-21-37(59-51)54-28-31)43(67)55-32(15-7-8-22-48)44(68)61-26-12-18-36(61)45(69)60-25-11-17-35(60)42(66)56-33(46(70)71)16-10-24-53-47(49)50/h2,4-5,13-14,20-21,28-29,32-36,39,62H,3,6-12,15-19,22-27,48,51H2,1H3,(H,52,65)(H,54,59)(H,55,67)(H,56,66)(H,57,64)(H,58,63)(H,70,71)(H4,49,50,53)/t29?,32-,33+,34-,35-,36-,39-/m0/s1
• InChIKey: QQWBHOUJGSJFQY-CAWSAMOFSA-N
• XLogP: -1.53
• TPSA: 385.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.18
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 59040674) is (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)[C@H](NC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NN)nc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is QQWBHOUJGSJFQY-CAWSAMOFSA-N. The full InChI is InChI=1S/C47H72N14O10/c1-29(62)39(58-38(63)19-6-3-9-23-52-41(65)34(27-30-13-4-2-5-14-30)57-40(64)31-20-21-37(59-51)54-28-31)43(67)55-32(15-7-8-22-48)44(68)61-26-12-18-36(61)45(69)60-25-11-17-35(60)42(66)56-33(46(70)71)16-10-24-53-47(49)50/h2,4-5,13-14,20-21,28-29,32-36,39,62H,3,6-12,15-19,22-27,48,51H2,1H3,(H,52,65)(H,54,59)(H,55,67)(H,56,66)(H,57,64)(H,58,63)(H,70,71)(H4,49,50,53)/t29?,32-,33+,34-,35-,36-,39-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 993.18 g/mol, XLogP of -1.53, 29 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 59040674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).