trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C15H27N5O5 — CID 5278605

IUPACtrans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCN(CCO)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-3-20(4-5-21)13(23)12(18-8(2)22)10-6-9(14(24)25)7-11(10)19-15(16)17/h9-12,21H,3-7H2,1-2H3,(H,18,22)(H,24,25)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1
InChIKeyIJFSSGKKDQRZSI-YECOWLKZSA-N
MW357.41 g/mol
LogP-1.92
Rot. Bonds8

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

trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278605) has the molecular formula C15H27N5O5 and a molecular weight of 357.41 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278605
Molecular FormulaC15H27N5O5
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCN(CCO)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-3-20(4-5-21)13(23)12(18-8(2)22)10-6-9(14(24)25)7-11(10)19-15(16)17/h9-12,21H,3-7H2,1-2H3,(H,18,22)(H,24,25)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1
InChIKeyIJFSSGKKDQRZSI-YECOWLKZSA-N
XLogP-1.92
TPSA171.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278605) is trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCN(CCO)C(=O)C(NC(C)=O)[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-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is IJFSSGKKDQRZSI-YECOWLKZSA-N. The full InChI is InChI=1S/C15H27N5O5/c1-3-20(4-5-21)13(23)12(18-8(2)22)10-6-9(14(24)25)7-11(10)19-15(16)17/h9-12,21H,3-7H2,1-2H3,(H,18,22)(H,24,25)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-[1-acetamido-2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).