(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

C17H33N9O4 — CID 59958587

About (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 59958587) has the molecular formula C17H33N9O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 59958587
• Molecular Formula: C17H33N9O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.27
• IUPAC Name: (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• SMILES: CC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C17H33N9O4/c1-11(28)25-13(6-2-3-7-22-16(18)19)15(30)24-9-14(29)26-12(10-27)5-4-8-23-17(20)21/h10,12-13H,2-9H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H4,18,19,22)(H4,20,21,23)/t12-,13+/m0/s1
• InChIKey: MTGLZSGUXOUCKK-QWHCGFSZSA-N
• XLogP: -3.21
• TPSA: 233.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (CID 59958587) is (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is CC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is MTGLZSGUXOUCKK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H33N9O4/c1-11(28)25-13(6-2-3-7-22-16(18)19)15(30)24-9-14(29)26-12(10-27)5-4-8-23-17(20)21/h10,12-13H,2-9H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H4,18,19,22)(H4,20,21,23)/t12-,13+/m0/s1.

What are the key properties of (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 427.51 g/mol, XLogP of -3.21, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 59958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).