(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C34H43N7O5 — CID 176779948

IUPAC(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(N)=O)C(C)C
InChIInChI=1S/C34H43N7O5/c1-5-8-26(39-32(44)27-16-22-9-6-7-10-25(22)38-27)31(43)40-29(19(2)3)34(46)41-14-13-21-15-20(4)11-12-24(21)30(41)33(45)37-23(18-35)17-28(36)42/h6-7,9-12,15,19,23,26-27,29-30,38H,5,8,13-14,16-17H2,1-4H3,(H2,36,42)(H,37,45)(H,39,44)(H,40,43)/t23-,26-,27?,29-,30-/m0/s1
InChIKeyQUESIGFDNOFPPO-NBGJCMKOSA-N
MW629.76 g/mol
LogP1.77
Rot. Bonds12

About (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 176779948) has the molecular formula C34H43N7O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID176779948
Molecular FormulaC34H43N7O5
Molecular Weight629.76 g/mol
Exact Mass629.33
IUPAC Name(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(N)=O)C(C)C
InChIInChI=1S/C34H43N7O5/c1-5-8-26(39-32(44)27-16-22-9-6-7-10-25(22)38-27)31(43)40-29(19(2)3)34(46)41-14-13-21-15-20(4)11-12-24(21)30(41)33(45)37-23(18-35)17-28(36)42/h6-7,9-12,15,19,23,26-27,29-30,38H,5,8,13-14,16-17H2,1-4H3,(H2,36,42)(H,37,45)(H,39,44)(H,40,43)/t23-,26-,27?,29-,30-/m0/s1
InChIKeyQUESIGFDNOFPPO-NBGJCMKOSA-N
XLogP1.77
TPSA186.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate
CID 169167715
(3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-(methylamino)-6-oxohexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
CID 169167723
(3S)-3-cyano-3-[[(1S)-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxo-6-propan-2-yloxyhexanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]propanoic acid
CID 176779946
(5S)-6-[[(2S)-1-[1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
CID 169167761
N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 21017122
(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanedioic acid
CID 80563771
benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
CID 164977448
N-[1-(ethylamino)-1-oxopropan-2-yl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76893181
(2S)-N-[(1S)-1-cyclopentylethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 81390006
(2S)-N-pent-4-yn-2-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 104864201
(2S)-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106349732
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 176779948) is (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(N)=O)C(C)C.
What is the InChIKey of (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QUESIGFDNOFPPO-NBGJCMKOSA-N. The full InChI is InChI=1S/C34H43N7O5/c1-5-8-26(39-32(44)27-16-22-9-6-7-10-25(22)38-27)31(43)40-29(19(2)3)34(46)41-14-13-21-15-20(4)11-12-24(21)30(41)33(45)37-23(18-35)17-28(36)42/h6-7,9-12,15,19,23,26-27,29-30,38H,5,8,13-14,16-17H2,1-4H3,(H2,36,42)(H,37,45)(H,39,44)(H,40,43)/t23-,26-,27?,29-,30-/m0/s1.
What are the key properties of (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 1.77, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2-[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanoyl]amino]-3-methylbutanoyl]-6-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 176779948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).