(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide

C26H38N6O4 — CID 118722036

IUPAC(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C26H38N6O4/c1-4-20(5-2)36-23-15-18(14-22(31-26(27)28)24(23)29-16(3)33)25(34)32-35-12-8-10-19-13-17-9-6-7-11-21(17)30-19/h6-7,9,11,13,15,20,22-24,30H,4-5,8,10,12,14H2,1-3H3,(H,29,33)(H,32,34)(H4,27,28,31)/t22-,23+,24+/m0/s1
InChIKeyJGGQDYGJHAGCSW-RBZQAINGSA-N
MW498.63 g/mol
LogP2.20
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 118722036) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID118722036
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C26H38N6O4/c1-4-20(5-2)36-23-15-18(14-22(31-26(27)28)24(23)29-16(3)33)25(34)32-35-12-8-10-19-13-17-9-6-7-11-21(17)30-19/h6-7,9,11,13,15,20,22-24,30H,4-5,8,10,12,14H2,1-3H3,(H,29,33)(H,32,34)(H4,27,28,31)/t22-,23+,24+/m0/s1
InChIKeyJGGQDYGJHAGCSW-RBZQAINGSA-N
XLogP2.20
TPSA156.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 118722033
CID 118722033
CID 168268920
CID 168268920
CID 168288988
CID 168288988
CID 118734978
CID 118734978
CID 44322722
CID 44322722
CID 145981225
CID 145981225
CID 163114525
CID 163114525
CID 506779
CID 506779
CID 144935815
CID 144935815
CID 134916374
CID 134916374
CID 155930484
CID 155930484
CID 164672325
CID 164672325

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 118722036) is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is JGGQDYGJHAGCSW-RBZQAINGSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-4-20(5-2)36-23-15-18(14-22(31-26(27)28)24(23)29-16(3)33)25(34)32-35-12-8-10-19-13-17-9-6-7-11-21(17)30-19/h6-7,9,11,13,15,20,22-24,30H,4-5,8,10,12,14H2,1-3H3,(H,29,33)(H,32,34)(H4,27,28,31)/t22-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 118722036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).