(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide

C18H31IN6O3 — CID 163893375

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 163893375) has the molecular formula C18H31IN6O3 and a molecular weight of 506.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 163893375
• Molecular Formula: C18H31IN6O3
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.15
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NI)CCCCC1
• InChI: InChI=1S/C18H31IN6O3/c19-24-18(8-2-1-3-9-18)16(28)25-11-5-7-14(25)15(27)23-13(12-26)6-4-10-22-17(20)21/h12-14,24H,1-11H2,(H,23,27)(H4,20,21,22)/t13-,14-/m0/s1
• InChIKey: QDMIEBHFXABAGM-KBPBESRZSA-N
• XLogP: 0.36
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide (CID 163893375) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NI)CCCCC1.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The InChIKey is QDMIEBHFXABAGM-KBPBESRZSA-N. The full InChI is InChI=1S/C18H31IN6O3/c19-24-18(8-2-1-3-9-18)16(28)25-11-5-7-14(25)15(27)23-13(12-26)6-4-10-22-17(20)21/h12-14,24H,1-11H2,(H,23,27)(H4,20,21,22)/t13-,14-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163893375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).