N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide

C27H39N3O3 — CID 124628943

IUPACN-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](CN1CCOCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H39N3O3/c1-19(18-30-7-9-33-10-8-30)28-25(31)24(14-20-5-3-2-4-6-20)29-26(32)27-15-21-11-22(16-27)13-23(12-21)17-27/h2-6,19,21-24H,7-18H2,1H3,(H,28,31)(H,29,32)/t19-,21?,22?,23?,24-,27?/m1/s1
InChIKeyYJTIVWXPKFBIPZ-GTPUSZMESA-N
MW453.63 g/mol
LogP2.77
Rot. Bonds8

About N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (PubChem CID 124628943) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
PubChem CID124628943
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](CN1CCOCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H39N3O3/c1-19(18-30-7-9-33-10-8-30)28-25(31)24(14-20-5-3-2-4-6-20)29-26(32)27-15-21-11-22(16-27)13-23(12-21)17-27/h2-6,19,21-24H,7-18H2,1H3,(H,28,31)(H,29,32)/t19-,21?,22?,23?,24-,27?/m1/s1
InChIKeyYJTIVWXPKFBIPZ-GTPUSZMESA-N
XLogP2.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (CID 124628943) is N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is C[C@H](CN1CCOCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The InChIKey is YJTIVWXPKFBIPZ-GTPUSZMESA-N. The full InChI is InChI=1S/C27H39N3O3/c1-19(18-30-7-9-33-10-8-30)28-25(31)24(14-20-5-3-2-4-6-20)29-26(32)27-15-21-11-22(16-27)13-23(12-21)17-27/h2-6,19,21-24H,7-18H2,1H3,(H,28,31)(H,29,32)/t19-,21?,22?,23?,24-,27?/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 124628943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).