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

C15H27N5O5 — CID 5329063

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCOCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-7(6-25-3)18-13(22)12(19-8(2)21)10-4-9(14(23)24)5-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1
InChIKeyMKYNRXNWWOPKBP-YESITCRYSA-N
MW357.41 g/mol
LogP-1.61
Rot. Bonds8

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

trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5329063) 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-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5329063
Molecular FormulaC15H27N5O5
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCOCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-7(6-25-3)18-13(22)12(19-8(2)21)10-4-9(14(23)24)5-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1
InChIKeyMKYNRXNWWOPKBP-YESITCRYSA-N
XLogP-1.61
TPSA169.13 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 ≤ 5-1.61
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-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5329063) is trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is COCC(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-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is MKYNRXNWWOPKBP-YESITCRYSA-N. The full InChI is InChI=1S/C15H27N5O5/c1-7(6-25-3)18-13(22)12(19-8(2)21)10-4-9(14(23)24)5-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -1.61, 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-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5329063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).