(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride

C21H34ClN7O5 — CID 22854899

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride (PubChem CID 22854899) has the molecular formula C21H34ClN7O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride
• PubChem CID: 22854899
• Molecular Formula: C21H34ClN7O5
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.23
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(Oc2cccnc2)CN1.O
• InChI: InChI=1S/C21H31N7O4.ClH.H2O/c22-21(23)25-8-1-4-14(13-29)27-19(30)18-6-3-9-28(18)20(31)17-10-16(12-26-17)32-15-5-2-7-24-11-15;;/h2,5,7,11,13-14,16-18,26H,1,3-4,6,8-10,12H2,(H,27,30)(H4,22,23,25);1H;1H2/t14-,16?,17+,18-;;/m0../s1
• InChIKey: VUNMYYRYSXDAFQ-KLGWDWROSA-N
• XLogP: -1.48
• TPSA: 196.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride (CID 22854899) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride is Cl.NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(Oc2cccnc2)CN1.O.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride?

The InChIKey is VUNMYYRYSXDAFQ-KLGWDWROSA-N. The full InChI is InChI=1S/C21H31N7O4.ClH.H2O/c22-21(23)25-8-1-4-14(13-29)27-19(30)18-6-3-9-28(18)20(31)17-10-16(12-26-17)32-15-5-2-7-24-11-15;;/h2,5,7,11,13-14,16-18,26H,1,3-4,6,8-10,12H2,(H,27,30)(H4,22,23,25);1H;1H2/t14-,16?,17+,18-;;/m0../s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride has a molecular weight of 500.00 g/mol, XLogP of -1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-4-pyridin-3-yloxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 22854899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).