(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride

C31H61ClN8O6 — CID 18598474

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride (PubChem CID 18598474) has the molecular formula C31H61ClN8O6 and a molecular weight of 677.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 18598474
• Molecular Formula: C31H61ClN8O6
• Molecular Weight: 677.33 g/mol
• Exact Mass: 676.44
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
• SMILES: CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1.Cl
• InChI: InChI=1S/C31H60N8O6.ClH/c1-5-7-18-44-30(45-19-8-6-2)24(13-11-17-35-31(33)34)38-29(43)25(20-21(3)4)39-27(41)22(12-9-10-16-32)37-28(42)23-14-15-26(40)36-23;/h21-25,30H,5-20,32H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)(H,39,41)(H4,33,34,35);1H/t22-,23-,24-,25-;/m0./s1
• InChIKey: BVUITHDVIOCKSJ-NATPOTRJSA-N
• XLogP: 1.33
• TPSA: 225.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.33
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride (CID 18598474) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride is CCCCOC(OCCCC)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1.Cl.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is BVUITHDVIOCKSJ-NATPOTRJSA-N. The full InChI is InChI=1S/C31H60N8O6.ClH/c1-5-7-18-44-30(45-19-8-6-2)24(13-11-17-35-31(33)34)38-29(43)25(20-21(3)4)39-27(41)22(12-9-10-16-32)37-28(42)23-14-15-26(40)36-23;/h21-25,30H,5-20,32H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)(H,39,41)(H4,33,34,35);1H/t22-,23-,24-,25-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride?

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 677.33 g/mol, XLogP of 1.33, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 18598474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).