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

C15H27N5O5 — CID 59897221

IUPAC(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)C(/N=C/OC)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-4-20(5-2)12(21)11(18-8-25-3)9-6-15(24,13(22)23)7-10(9)19-14(16)17/h8-11,24H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+/t9-,10-,11?,15-/m0/s1
InChIKeyOKFWTLHIVIDXJJ-VHGIPNFPSA-N
MW357.41 g/mol
LogP-1.23
Rot. Bonds8

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

(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid (PubChem CID 59897221) has the molecular formula C15H27N5O5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid
PubChem CID59897221
Molecular FormulaC15H27N5O5
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Name(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)C(/N=C/OC)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O5/c1-4-20(5-2)12(21)11(18-8-25-3)9-6-15(24,13(22)23)7-10(9)19-14(16)17/h8-11,24H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+/t9-,10-,11?,15-/m0/s1
InChIKeyOKFWTLHIVIDXJJ-VHGIPNFPSA-N
XLogP-1.23
TPSA163.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 22084249
(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 11451168
methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
CID 59897247
(1R,3R,4S)-3-[1-acetamido-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 16728129
3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid
CID 118492941
3-ethyl-1-hydroxycyclobutane-1-carboxylic acid
CID 90717755
cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 22084198
2-(diethylcarbamoyl)-1-propan-2-ylcyclopropane-1-carboxylic acid
CID 165465530
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylate
CID 112730779
1-[1-(diethylamino)-1-oxopropan-2-yl]-4-ethylpiperidine-4-carboxylic acid
CID 63126666
methyl N-carbamoylmethanimidate
CID 57288886
4-[[[1-(diethylamino)-1-oxopropan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499719

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid (CID 59897221) is (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid is CCN(CC)C(=O)C(/N=C/OC)[C@H]1C[C@@](O)(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is OKFWTLHIVIDXJJ-VHGIPNFPSA-N. The full InChI is InChI=1S/C15H27N5O5/c1-4-20(5-2)12(21)11(18-8-25-3)9-6-15(24,13(22)23)7-10(9)19-14(16)17/h8-11,24H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+/t9-,10-,11?,15-/m0/s1.
What are the key properties of (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid?
(1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 59897221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).