trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C17H29N5O4 — CID 5278616

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C17H29N5O4/c1-10(23)20-14(15(24)22-6-4-2-3-5-7-22)12-8-11(16(25)26)9-13(12)21-17(18)19/h11-14H,2-9H2,1H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11?,12-,13-,14?/m0/s1
InChIKeyONDGAGSDFXOEEL-QPPOZKHWSA-N
MW367.45 g/mol
LogP-0.35
Rot. Bonds5

About trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278616) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278616
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C17H29N5O4/c1-10(23)20-14(15(24)22-6-4-2-3-5-7-22)12-8-11(16(25)26)9-13(12)21-17(18)19/h11-14H,2-9H2,1H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11?,12-,13-,14?/m0/s1
InChIKeyONDGAGSDFXOEEL-QPPOZKHWSA-N
XLogP-0.35
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278616) is trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N1CCCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is ONDGAGSDFXOEEL-QPPOZKHWSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-10(23)20-14(15(24)22-6-4-2-3-5-7-22)12-8-11(16(25)26)9-13(12)21-17(18)19/h11-14H,2-9H2,1H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11?,12-,13-,14?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).