(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid

C15H27N5O5 — CID 11451168

IUPAC(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-4-20(5-2)12(22)11(18-8(3)21)9-6-15(25,13(23)24)7-10(9)19-14(16)17/h9-11,25H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9-,10-,11+,15-/m0/s1
InChIKeySLTJBSDIFKVLCP-ZVXAKGHKSA-N
MW357.41 g/mol
LogP-1.77
Rot. Bonds7

About (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid

(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid (PubChem CID 11451168) has the molecular formula C15H27N5O5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
PubChem CID11451168
Molecular FormulaC15H27N5O5
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Name(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-4-20(5-2)12(22)11(18-8(3)21)9-6-15(25,13(23)24)7-10(9)19-14(16)17/h9-11,25H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9-,10-,11+,15-/m0/s1
InChIKeySLTJBSDIFKVLCP-ZVXAKGHKSA-N
XLogP-1.77
TPSA171.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-1.77
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 (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid (CID 11451168) is (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid is CCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is SLTJBSDIFKVLCP-ZVXAKGHKSA-N. The full InChI is InChI=1S/C15H27N5O5/c1-4-20(5-2)12(22)11(18-8(3)21)9-6-15(25,13(23)24)7-10(9)19-14(16)17/h9-11,25H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9-,10-,11+,15-/m0/s1.
What are the key properties of (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid?
(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 11451168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).