N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H32N4O3 — CID 73296976

IUPACN-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30)/t17-,21-,22?/m0/s1
InChIKeyDWYXOSQSORZHMJ-MNDAUZPPSA-N
MW436.56 g/mol
LogP2.13
Rot. Bonds8

About N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 73296976) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID73296976
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30)/t17-,21-,22?/m0/s1
InChIKeyDWYXOSQSORZHMJ-MNDAUZPPSA-N
XLogP2.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 73296976) is N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is DWYXOSQSORZHMJ-MNDAUZPPSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30)/t17-,21-,22?/m0/s1.
What are the key properties of N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 73296976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).