(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide

C28H36N4O3 — CID 118252520

IUPAC(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2c1CCCC2)C(C)C
InChIInChI=1S/C28H36N4O3/c1-17(2)24(31-26(33)18(3)29-4)28(35)32-16-20-11-6-8-14-22(20)25(32)27(34)30-23-15-9-12-19-10-5-7-13-21(19)23/h6,8-9,11-12,14-15,17-18,24-25,29H,5,7,10,13,16H2,1-4H3,(H,30,34)(H,31,33)/t18?,24?,25-/m0/s1
InChIKeyNMRBTFZYRNGDEW-VHNLKAGOSA-N
MW476.62 g/mol
LogP3.34
Rot. Bonds7

About (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide

(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 118252520) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID118252520
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2c1CCCC2)C(C)C
InChIInChI=1S/C28H36N4O3/c1-17(2)24(31-26(33)18(3)29-4)28(35)32-16-20-11-6-8-14-22(20)25(32)27(34)30-23-15-9-12-19-10-5-7-13-21(19)23/h6,8-9,11-12,14-15,17-18,24-25,29H,5,7,10,13,16H2,1-4H3,(H,30,34)(H,31,33)/t18?,24?,25-/m0/s1
InChIKeyNMRBTFZYRNGDEW-VHNLKAGOSA-N
XLogP3.34
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(1S)-1-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]propanamide
CID 158454732
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 123498760
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681579
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294730
N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 118252533
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586
(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 118252507
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294732

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide (CID 118252520) is (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2c1CCCC2)C(C)C.
What is the InChIKey of (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is NMRBTFZYRNGDEW-VHNLKAGOSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-17(2)24(31-26(33)18(3)29-4)28(35)32-16-20-11-6-8-14-22(20)25(32)27(34)30-23-15-9-12-19-10-5-7-13-21(19)23/h6,8-9,11-12,14-15,17-18,24-25,29H,5,7,10,13,16H2,1-4H3,(H,30,34)(H,31,33)/t18?,24?,25-/m0/s1.
What are the key properties of (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide?
(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 118252520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).