(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide

C27H26ClN3O2 — CID 31826214

IUPAC(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide
SMILESNC(=O)N[C@H](CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccccc1Cl
InChIInChI=1S/C27H26ClN3O2/c28-23-12-6-5-11-21(23)24(31-27(29)33)14-25(32)30-15-16-13-22-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)22/h1-12,16,22,24,26H,13-15H2,(H,30,32)(H3,29,31,33)/t16-,22?,24-,26?/m1/s1
InChIKeyONEHJGJIUROSSV-KYGYWACYSA-N
MW459.98 g/mol
LogP4.85
Rot. Bonds6

About (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide

(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide (PubChem CID 31826214) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide
PubChem CID31826214
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide
SMILESNC(=O)N[C@H](CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccccc1Cl
InChIInChI=1S/C27H26ClN3O2/c28-23-12-6-5-11-21(23)24(31-27(29)33)14-25(32)30-15-16-13-22-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)22/h1-12,16,22,24,26H,13-15H2,(H,30,32)(H3,29,31,33)/t16-,22?,24-,26?/m1/s1
InChIKeyONEHJGJIUROSSV-KYGYWACYSA-N
XLogP4.85
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide with MolForge

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Related Compounds

3-acetamido-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3-thiophen-2-ylpropanamide
CID 42931899
N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
CID 30693866
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide;hydrochloride
CID 119689610
(2R)-2-amino-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide;hydrochloride
CID 119271324
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 119689611
2-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 42940509
4-chloro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 18205686
2-(cyclopropylmethylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 119689613
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
N-[2-[[3-(carbamoylamino)-3-(2-chlorophenyl)propanoyl]amino]ethyl]furan-2-carboxamide
CID 42943329
2-phenoxy-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
CID 30394821
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide?
The IUPAC name of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide (CID 31826214) is (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide.
What is the SMILES notation for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide?
The canonical SMILES for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide is NC(=O)N[C@H](CC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12)c1ccccc1Cl.
What is the InChIKey of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide?
The InChIKey is ONEHJGJIUROSSV-KYGYWACYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-23-12-6-5-11-21(23)24(31-27(29)33)14-25(32)30-15-16-13-22-17-7-1-3-9-19(17)26(16)20-10-4-2-8-18(20)22/h1-12,16,22,24,26H,13-15H2,(H,30,32)(H3,29,31,33)/t16-,22?,24-,26?/m1/s1.
What are the key properties of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide?
(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide has a molecular weight of 459.98 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide is sourced from PubChem (CID 31826214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).