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

C16H29N5O5 — CID 5278594

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(COC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N5O5/c1-4-10(7-26-3)20-14(23)13(19-8(2)22)11-5-9(15(24)25)6-12(11)21-16(17)18/h9-13H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,17,18,21)/t9?,10?,11-,12-,13?/m0/s1
InChIKeyGXBYHDNSUOJGPX-DNDUJMJNSA-N
MW371.44 g/mol
LogP-1.21
Rot. Bonds9

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

trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278594) has the molecular formula C16H29N5O5 and a molecular weight of 371.44 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278594
Molecular FormulaC16H29N5O5
Molecular Weight371.44 g/mol
Exact Mass371.22
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(COC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N5O5/c1-4-10(7-26-3)20-14(23)13(19-8(2)22)11-5-9(15(24)25)6-12(11)21-16(17)18/h9-13H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,17,18,21)/t9?,10?,11-,12-,13?/m0/s1
InChIKeyGXBYHDNSUOJGPX-DNDUJMJNSA-N
XLogP-1.21
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-1.21
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-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278594) is trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCC(COC)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-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is GXBYHDNSUOJGPX-DNDUJMJNSA-N. The full InChI is InChI=1S/C16H29N5O5/c1-4-10(7-26-3)20-14(23)13(19-8(2)22)11-5-9(15(24)25)6-12(11)21-16(17)18/h9-13H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,17,18,21)/t9?,10?,11-,12-,13?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of -1.21, 9 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-methoxybutan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).