(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

C19H34N6O5S — CID 72720848

IUPAC(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
SMILESCCCCS(=O)(=O)N[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H34N6O5S/c1-3-4-8-31(29,30)24-14-6-5-7-25(11-14)16-10-13(18(27)28)9-15(23-19(20)21)17(16)22-12(2)26/h10,14-17,24H,3-9,11H2,1-2H3,(H,22,26)(H,27,28)(H4,20,21,23)/t14-,15-,16+,17+/m0/s1
InChIKeyZACZGIRGPUJNTP-MWDXBVQZSA-N
MW458.59 g/mol
LogP-0.90
Rot. Bonds9

About (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (PubChem CID 72720848) has the molecular formula C19H34N6O5S and a molecular weight of 458.59 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
PubChem CID72720848
Molecular FormulaC19H34N6O5S
Molecular Weight458.59 g/mol
Exact Mass458.23
IUPAC Name(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
SMILESCCCCS(=O)(=O)N[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H34N6O5S/c1-3-4-8-31(29,30)24-14-6-5-7-25(11-14)16-10-13(18(27)28)9-15(23-19(20)21)17(16)22-12(2)26/h10,14-17,24H,3-9,11H2,1-2H3,(H,22,26)(H,27,28)(H4,20,21,23)/t14-,15-,16+,17+/m0/s1
InChIKeyZACZGIRGPUJNTP-MWDXBVQZSA-N
XLogP-0.90
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
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

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720754
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721959
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
CID 10290979
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 46241290
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005
N-(1-methylpiperidin-3-yl)propane-1-sulfonamide
CID 61384296

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (CID 72720848) is (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is CCCCS(=O)(=O)N[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The InChIKey is ZACZGIRGPUJNTP-MWDXBVQZSA-N. The full InChI is InChI=1S/C19H34N6O5S/c1-3-4-8-31(29,30)24-14-6-5-7-25(11-14)16-10-13(18(27)28)9-15(23-19(20)21)17(16)22-12(2)26/h10,14-17,24H,3-9,11H2,1-2H3,(H,22,26)(H,27,28)(H4,20,21,23)/t14-,15-,16+,17+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid has a molecular weight of 458.59 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72720848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).