(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide

C16H32N6O3 — CID 10155227

IUPAC(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C16H32N6O3/c1-5-10(3)13(21-11(4)23)15(25)22-12(14(24)19-6-2)8-7-9-20-16(17)18/h10,12-13H,5-9H2,1-4H3,(H,19,24)(H,21,23)(H,22,25)(H4,17,18,20)/t10-,12-,13-/m0/s1
InChIKeyJOYZESBFSMCRAM-DRZSPHRISA-N
MW356.47 g/mol
LogP-0.79
Rot. Bonds11

About (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 10155227) has the molecular formula C16H32N6O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID10155227
Molecular FormulaC16H32N6O3
Molecular Weight356.47 g/mol
Exact Mass356.25
IUPAC Name(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC
InChIInChI=1S/C16H32N6O3/c1-5-10(3)13(21-11(4)23)15(25)22-12(14(24)19-6-2)8-7-9-20-16(17)18/h10,12-13H,5-9H2,1-4H3,(H,19,24)(H,21,23)(H,22,25)(H4,17,18,20)/t10-,12-,13-/m0/s1
InChIKeyJOYZESBFSMCRAM-DRZSPHRISA-N
XLogP-0.79
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10169084
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18244119
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10217937
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18233165
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 58560066
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18241098
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 22706046
4-amino-5-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266053
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
CID 22655851
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 18295028

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide (CID 10155227) is (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide is CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is JOYZESBFSMCRAM-DRZSPHRISA-N. The full InChI is InChI=1S/C16H32N6O3/c1-5-10(3)13(21-11(4)23)15(25)22-12(14(24)19-6-2)8-7-9-20-16(17)18/h10,12-13H,5-9H2,1-4H3,(H,19,24)(H,21,23)(H,22,25)(H4,17,18,20)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 356.47 g/mol, XLogP of -0.79, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 10155227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).