(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide

C27H40N4O3 — CID 58843161

IUPAC(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide
SMILESCC(C)[C@@H](CC(=O)NCCN(C(C)C)C(C)C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H40N4O3/c1-19(2)25(18-26(32)28-16-17-31(20(3)4)21(5)6)30-27(33)29-22-12-14-24(15-13-22)34-23-10-8-7-9-11-23/h7-15,19-21,25H,16-18H2,1-6H3,(H,28,32)(H2,29,30,33)/t25-/m1/s1
InChIKeyINZRJCYPVODNGM-RUZDIDTESA-N
MW468.64 g/mol
LogP5.25
Rot. Bonds12

About (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide

(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide (PubChem CID 58843161) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide.

Molecular Properties

Compound Name(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide
PubChem CID58843161
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide
SMILESCC(C)[C@@H](CC(=O)NCCN(C(C)C)C(C)C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H40N4O3/c1-19(2)25(18-26(32)28-16-17-31(20(3)4)21(5)6)30-27(33)29-22-12-14-24(15-13-22)34-23-10-8-7-9-11-23/h7-15,19-21,25H,16-18H2,1-6H3,(H,28,32)(H2,29,30,33)/t25-/m1/s1
InChIKeyINZRJCYPVODNGM-RUZDIDTESA-N
XLogP5.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide
CID 58843177
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
CID 5389782
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
N-[2-[di(propan-2-yl)amino]ethyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl-sulfanylamino]-3-phenylpropanamide
CID 91096001
3-amino-N-[2-[di(propan-2-yl)amino]ethyl]-3-phenylpropanamide
CID 24694165
2-[(4-phenoxyphenyl)carbamoylamino]acetamide
CID 54573281
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 9049215
N-[2-[di(propan-2-yl)amino]ethyl]-2-naphthalen-2-yloxyacetamide
CID 8919238
N-(4-phenoxyphenyl)-3-phenylmethoxy-3-(propanoylamino)propanamide
CID 67380420
2-[2-(dimethylamino)ethylamino]-N-(4-phenoxyphenyl)acetamide
CID 23653294
3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
CID 74349721

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide?
The IUPAC name of (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide (CID 58843161) is (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide.
What is the SMILES notation for (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide?
The canonical SMILES for (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide is CC(C)[C@@H](CC(=O)NCCN(C(C)C)C(C)C)NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide?
The InChIKey is INZRJCYPVODNGM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H40N4O3/c1-19(2)25(18-26(32)28-16-17-31(20(3)4)21(5)6)30-27(33)29-22-12-14-24(15-13-22)34-23-10-8-7-9-11-23/h7-15,19-21,25H,16-18H2,1-6H3,(H,28,32)(H2,29,30,33)/t25-/m1/s1.
What are the key properties of (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide?
(3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide has a molecular weight of 468.64 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-[(4-phenoxyphenyl)carbamoylamino]pentanamide is sourced from PubChem (CID 58843161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).