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

C14H25N5O5 — CID 5278593

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCOC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C14H25N5O5/c1-6(20)17-11(12(21)18-7(2)24-3)9-4-8(13(22)23)5-10(9)19-14(15)16/h7-11H,4-5H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)(H4,15,16,19)/t7?,8?,9-,10-,11?/m0/s1
InChIKeyNXRXCJGRWCELAL-MFJJBREYSA-N
MW343.38 g/mol
LogP-1.65
Rot. Bonds7

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

trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278593) has the molecular formula C14H25N5O5 and a molecular weight of 343.38 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278593
Molecular FormulaC14H25N5O5
Molecular Weight343.38 g/mol
Exact Mass343.19
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCOC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C14H25N5O5/c1-6(20)17-11(12(21)18-7(2)24-3)9-4-8(13(22)23)5-10(9)19-14(15)16/h7-11H,4-5H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)(H4,15,16,19)/t7?,8?,9-,10-,11?/m0/s1
InChIKeyNXRXCJGRWCELAL-MFJJBREYSA-N
XLogP-1.65
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278593) is trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is COC(C)NC(=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-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is NXRXCJGRWCELAL-MFJJBREYSA-N. The full InChI is InChI=1S/C14H25N5O5/c1-6(20)17-11(12(21)18-7(2)24-3)9-4-8(13(22)23)5-10(9)19-14(15)16/h7-11H,4-5H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)(H4,15,16,19)/t7?,8?,9-,10-,11?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of -1.65, 7 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-(1-methoxyethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).