(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid

C16H30N4O3 — CID 10336515

IUPAC(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid
SMILESC=C(C)NC(C(CC)CC)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C16H30N4O3/c1-5-9(6-2)13(19-8(3)4)12-11(20-16(17)18)7-10(14(12)21)15(22)23/h9-14,19,21H,3,5-7H2,1-2,4H3,(H,22,23)(H4,17,18,20)/t10-,11+,12+,13?,14+/m0/s1
InChIKeyUSDLLJQVNCUMKA-PHEXNXERSA-N
MW326.44 g/mol
LogP0.64
Rot. Bonds8

About (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid (PubChem CID 10336515) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid
PubChem CID10336515
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid
SMILESC=C(C)NC(C(CC)CC)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C16H30N4O3/c1-5-9(6-2)13(19-8(3)4)12-11(20-16(17)18)7-10(14(12)21)15(22)23/h9-14,19,21H,3,5-7H2,1-2,4H3,(H,22,23)(H4,17,18,20)/t10-,11+,12+,13?,14+/m0/s1
InChIKeyUSDLLJQVNCUMKA-PHEXNXERSA-N
XLogP0.64
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid 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 (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid (CID 10336515) is (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid is C=C(C)NC(C(CC)CC)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is USDLLJQVNCUMKA-PHEXNXERSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-5-9(6-2)13(19-8(3)4)12-11(20-16(17)18)7-10(14(12)21)15(22)23/h9-14,19,21H,3,5-7H2,1-2,4H3,(H,22,23)(H4,17,18,20)/t10-,11+,12+,13?,14+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 10336515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).