(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H44N4O3 — CID 176788128

IUPAC(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNCC(=O)N[C@H](C(=O)N1Cc2cc(C(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C32H44N4O3/c1-20(2)22-14-15-23-17-27(30(38)34-26-13-9-11-21-10-7-8-12-25(21)26)36(19-24(23)16-22)31(39)29(32(3,4)5)35-28(37)18-33-6/h7-8,10,12,14-16,20,26-27,29,33H,9,11,13,17-19H2,1-6H3,(H,34,38)(H,35,37)/t26-,27+,29-/m1/s1
InChIKeyOADLHLZYEABNPH-IUAQSZDVSA-N
MW532.73 g/mol
LogP4.01
Rot. Bonds7

About (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 176788128) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID176788128
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNCC(=O)N[C@H](C(=O)N1Cc2cc(C(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C32H44N4O3/c1-20(2)22-14-15-23-17-27(30(38)34-26-13-9-11-21-10-7-8-12-25(21)26)36(19-24(23)16-22)31(39)29(32(3,4)5)35-28(37)18-33-6/h7-8,10,12,14-16,20,26-27,29,33H,9,11,13,17-19H2,1-6H3,(H,34,38)(H,35,37)/t26-,27+,29-/m1/s1
InChIKeyOADLHLZYEABNPH-IUAQSZDVSA-N
XLogP4.01
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126517268
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 170074446
(3S)-2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-[(5S)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 130371645
2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-N-[(5S)-5-formylpyrrolidin-3-yl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3,7-dicarboxamide
CID 126517163
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-propan-2-yloxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 157398558
2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167637352
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 168946205
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 126692693
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[[2-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118497938
(3S)-7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72704393
N'-[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]butanediamide
CID 123473553
(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167096939

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 176788128) is (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNCC(=O)N[C@H](C(=O)N1Cc2cc(C(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OADLHLZYEABNPH-IUAQSZDVSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-20(2)22-14-15-23-17-27(30(38)34-26-13-9-11-21-10-7-8-12-25(21)26)36(19-24(23)16-22)31(39)29(32(3,4)5)35-28(37)18-33-6/h7-8,10,12,14-16,20,26-27,29,33H,9,11,13,17-19H2,1-6H3,(H,34,38)(H,35,37)/t26-,27+,29-/m1/s1.
What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 532.73 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 176788128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).