(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide

C21H28ClN3O2 — CID 99850307

IUPAC(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H28ClN3O2/c22-21-10-15-6-16(11-21)9-20(8-15,12-21)13-24-18(26)17(25-19(23)27)7-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,24,26)(H3,23,25,27)/t15-,16-,17+,20?,21?/m1/s1
InChIKeySLBDYNPOLNNDQV-QGGNESHTSA-N
MW389.93 g/mol
LogP2.96
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide

(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide (PubChem CID 99850307) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
PubChem CID99850307
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H28ClN3O2/c22-21-10-15-6-16(11-21)9-20(8-15,12-21)13-24-18(26)17(25-19(23)27)7-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,24,26)(H3,23,25,27)/t15-,16-,17+,20?,21?/m1/s1
InChIKeySLBDYNPOLNNDQV-QGGNESHTSA-N
XLogP2.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 9322762
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063
(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11657592
N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
CID 15998261
N-(4-anilinophenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 134008809
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide
CID 21156390
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide (CID 99850307) is (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide is NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide?
The InChIKey is SLBDYNPOLNNDQV-QGGNESHTSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c22-21-10-15-6-16(11-21)9-20(8-15,12-21)13-24-18(26)17(25-19(23)27)7-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,24,26)(H3,23,25,27)/t15-,16-,17+,20?,21?/m1/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide?
(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide has a molecular weight of 389.93 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 99850307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).