(2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C21H41N9O4 — CID 166903809

About (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 166903809) has the molecular formula C21H41N9O4 and a molecular weight of 483.62 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 166903809
• Molecular Formula: C21H41N9O4
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.33
• IUPAC Name: (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@H](CO)CCCN=C(N)N
• InChI: InChI=1S/C21H41N9O4/c1-13(32)28-16(8-4-10-27-21(24)25)18(33)30-17(11-14-5-2-6-14)19(34)29-15(12-31)7-3-9-26-20(22)23/h14-17,31H,2-12H2,1H3,(H,28,32)(H,29,34)(H,30,33)(H4,22,23,26)(H4,24,25,27)/t15-,16+,17-/m0/s1
• InChIKey: MMJOCGCEEJWPLT-BBWFWOEESA-N
• XLogP: -2.25
• TPSA: 236.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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 (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 166903809) is (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@H](CO)CCCN=C(N)N.

What is the InChIKey of (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is MMJOCGCEEJWPLT-BBWFWOEESA-N. The full InChI is InChI=1S/C21H41N9O4/c1-13(32)28-16(8-4-10-27-21(24)25)18(33)30-17(11-14-5-2-6-14)19(34)29-15(12-31)7-3-9-26-20(22)23/h14-17,31H,2-12H2,1H3,(H,28,32)(H,29,34)(H,30,33)(H4,22,23,26)(H4,24,25,27)/t15-,16+,17-/m0/s1.

What are the key properties of (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 483.62 g/mol, XLogP of -2.25, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 166903809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).