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

C13H23N5O4 — CID 5278581

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H23N5O4/c1-3-16-11(20)10(17-6(2)19)8-4-7(12(21)22)5-9(8)18-13(14)15/h7-10H,3-5H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7?,8-,9-,10?/m0/s1
InChIKeyFRVVUQDKIOAECE-ZNHWEVIXSA-N
MW313.36 g/mol
LogP-1.62
Rot. Bonds6

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

trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278581) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278581
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCNC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H23N5O4/c1-3-16-11(20)10(17-6(2)19)8-4-7(12(21)22)5-9(8)18-13(14)15/h7-10H,3-5H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7?,8-,9-,10?/m0/s1
InChIKeyFRVVUQDKIOAECE-ZNHWEVIXSA-N
XLogP-1.62
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-1.62
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278581) is trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCNC(=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-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is FRVVUQDKIOAECE-ZNHWEVIXSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-3-16-11(20)10(17-6(2)19)8-4-7(12(21)22)5-9(8)18-13(14)15/h7-10H,3-5H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)(H4,14,15,18)/t7?,8-,9-,10?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of -1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-[1-acetamido-2-(ethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).