(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide

C17H33N7O4 — CID 54765828

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C17H33N7O4/c1-9(2)21-14(26)11(4)23-16(28)13(7-6-8-20-17(18)19)24-15(27)10(3)22-12(5)25/h9-11,13H,6-8H2,1-5H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H4,18,19,20)/t10-,11-,13-/m0/s1
InChIKeyJRNRWBLWDYGDTO-GVXVVHGQSA-N
MW399.50 g/mol
LogP-1.92
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide (PubChem CID 54765828) has the molecular formula C17H33N7O4 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
PubChem CID54765828
Molecular FormulaC17H33N7O4
Molecular Weight399.50 g/mol
Exact Mass399.26
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C17H33N7O4/c1-9(2)21-14(26)11(4)23-16(28)13(7-6-8-20-17(18)19)24-15(27)10(3)22-12(5)25/h9-11,13H,6-8H2,1-5H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H4,18,19,20)/t10-,11-,13-/m0/s1
InChIKeyJRNRWBLWDYGDTO-GVXVVHGQSA-N
XLogP-1.92
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide (CID 54765828) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide?
The InChIKey is JRNRWBLWDYGDTO-GVXVVHGQSA-N. The full InChI is InChI=1S/C17H33N7O4/c1-9(2)21-14(26)11(4)23-16(28)13(7-6-8-20-17(18)19)24-15(27)10(3)22-12(5)25/h9-11,13H,6-8H2,1-5H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H4,18,19,20)/t10-,11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide has a molecular weight of 399.50 g/mol, XLogP of -1.92, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 54765828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).