1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide

C18H33N7O4 — CID 54765662

About 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide

1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 54765662) has the molecular formula C18H33N7O4 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide
• PubChem CID: 54765662
• Molecular Formula: C18H33N7O4
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.26
• IUPAC Name: 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide
• SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(N)=O)CCCC1
• InChI: InChI=1S/C18H33N7O4/c1-11(26)24-17(2,3)15(29)23-12(7-6-10-22-16(20)21)13(27)25-18(14(19)28)8-4-5-9-18/h12H,4-10H2,1-3H3,(H2,19,28)(H,23,29)(H,24,26)(H,25,27)(H4,20,21,22)/t12-/m0/s1
• InChIKey: IMTDBUGBYUYOJD-LBPRGKRZSA-N
• XLogP: -1.65
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide (CID 54765662) is 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide is CC(=O)NC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(N)=O)CCCC1.

What is the InChIKey of 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide?

The InChIKey is IMTDBUGBYUYOJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H33N7O4/c1-11(26)24-17(2,3)15(29)23-12(7-6-10-22-16(20)21)13(27)25-18(14(19)28)8-4-5-9-18/h12H,4-10H2,1-3H3,(H2,19,28)(H,23,29)(H,24,26)(H,25,27)(H4,20,21,22)/t12-/m0/s1.

What are the key properties of 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide?

1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of -1.65, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 54765662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).