(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid

C16H29N5O3 — CID 10290979

IUPAC(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
SMILESCCCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H29N5O3/c1-4-6-11(5-2)20-12-7-10(15(23)24)8-13(21-16(17)18)14(12)19-9(3)22/h7,11-14,20H,4-6,8H2,1-3H3,(H,19,22)(H,23,24)(H4,17,18,21)/t11?,12-,13+,14+/m1/s1
InChIKeyHBHSVHNGDPQACD-LHBNMAMBSA-N
MW339.44 g/mol
LogP0.08
Rot. Bonds8

About (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid

(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid (PubChem CID 10290979) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
PubChem CID10290979
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
SMILESCCCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C16H29N5O3/c1-4-6-11(5-2)20-12-7-10(15(23)24)8-13(21-16(17)18)14(12)19-9(3)22/h7,11-14,20H,4-6,8H2,1-3H3,(H,19,22)(H,23,24)(H4,17,18,21)/t11?,12-,13+,14+/m1/s1
InChIKeyHBHSVHNGDPQACD-LHBNMAMBSA-N
XLogP0.08
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
CID 141315781
(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 46241290
potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
CID 23663548
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
CID 72720848
(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
CID 5329312
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721959
potassium [(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexen-1-yl]-trifluoroboranuide
CID 155521870
(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
CID 15956754
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44574205

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid (CID 10290979) is (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid is CCCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid?
The InChIKey is HBHSVHNGDPQACD-LHBNMAMBSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-4-6-11(5-2)20-12-7-10(15(23)24)8-13(21-16(17)18)14(12)19-9(3)22/h7,11-14,20H,4-6,8H2,1-3H3,(H,19,22)(H,23,24)(H4,17,18,21)/t11?,12-,13+,14+/m1/s1.
What are the key properties of (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid?
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 0.08, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 10290979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).