[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

C21H28N4O3 — CID 9322762

IUPAC[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N4O3/c22-20(28)23-17(9-13-4-2-1-3-5-13)18(26)24-25-19(27)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,14-17H,6-12H2,(H,24,26)(H,25,27)(H3,22,23,28)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyYPZUJMSFKPNLEP-HQHQJUQOSA-N
MW384.48 g/mol
LogP1.63
Rot. Bonds5

About [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 9322762) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID9322762
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N4O3/c22-20(28)23-17(9-13-4-2-1-3-5-13)18(26)24-25-19(27)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,14-17H,6-12H2,(H,24,26)(H,25,27)(H3,22,23,28)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyYPZUJMSFKPNLEP-HQHQJUQOSA-N
XLogP1.63
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
N-[(2R)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzenesulfonamide
CID 30532106
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749
N-[1-oxo-3-phenyl-1-[2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)hydrazinyl]propan-2-yl]adamantane-1-carboxamide
CID 167852254
(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
CID 99850307
N-[(1S)-2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 31057394
N-[(2S,3S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613266
N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 124628943
N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
CID 5007630
N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-phenylheptan-2-yl]adamantane-1-carboxamide
CID 157351896

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (CID 9322762) is [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is NC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is YPZUJMSFKPNLEP-HQHQJUQOSA-N. The full InChI is InChI=1S/C21H28N4O3/c22-20(28)23-17(9-13-4-2-1-3-5-13)18(26)24-25-19(27)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,14-17H,6-12H2,(H,24,26)(H,25,27)(H3,22,23,28)/t14?,15?,16?,17-,21?/m0/s1.
What are the key properties of [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 384.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 9322762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).