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

C26H34N4O3 — CID 73296978

IUPAC2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C26H34N4O3/c1-17(2)22(29-24(31)18(3)27-4)26(33)30-16-20-12-8-9-13-21(20)23(30)25(32)28-15-14-19-10-6-5-7-11-19/h5-13,17-18,22-23,27H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t18-,22-,23?/m0/s1
InChIKeySQPRJACUIDCUAT-OFSKKJKASA-N
MW450.58 g/mol
LogP2.18
Rot. Bonds9

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

2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 73296978) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID73296978
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C26H34N4O3/c1-17(2)22(29-24(31)18(3)27-4)26(33)30-16-20-12-8-9-13-21(20)23(30)25(32)28-15-14-19-10-6-5-7-11-19/h5-13,17-18,22-23,27H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t18-,22-,23?/m0/s1
InChIKeySQPRJACUIDCUAT-OFSKKJKASA-N
XLogP2.18
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide (CID 73296978) is 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCCc1ccccc1)C(C)C.
What is the InChIKey of 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is SQPRJACUIDCUAT-OFSKKJKASA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17(2)22(29-24(31)18(3)27-4)26(33)30-16-20-12-8-9-13-21(20)23(30)25(32)28-15-14-19-10-6-5-7-11-19/h5-13,17-18,22-23,27H,14-16H2,1-4H3,(H,28,32)(H,29,31)/t18-,22-,23?/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide?
2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-phenylethyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 73296978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).