(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C68H86N8O7 — CID 118330669

IUPAC(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(Cc1cccc(C)c1C)C(=O)c1ccc(C(=O)Cc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)cc1)C(C)(C)C
InChIInChI=1S/C68H86N8O7/c1-41-19-17-24-51(42(41)2)37-74(40-54-35-49-21-13-14-22-52(49)38-75(54)65(82)59(67(5,6)7)72-61(78)43(3)69-11)64(81)48-31-29-47(30-32-48)58(77)34-45-27-28-50-36-57(63(80)71-56-26-18-23-46-20-15-16-25-55(46)56)76(39-53(50)33-45)66(83)60(68(8,9)10)73-62(79)44(4)70-12/h13-17,19-22,24-25,27-33,43-44,54,56-57,59-60,69-70H,18,23,26,34-40H2,1-12H3,(H,71,80)(H,72,78)(H,73,79)/t43-,44-,54-,56+,57-,59+,60+/m0/s1
InChIKeyDPTZSNVXBNIDSZ-RBKKZXDISA-N
MW1127.48 g/mol
LogP8.05
Rot. Bonds18

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 118330669) has the molecular formula C68H86N8O7 and a molecular weight of 1127.48 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID118330669
Molecular FormulaC68H86N8O7
Molecular Weight1127.48 g/mol
Exact Mass1126.66
IUPAC Name(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(Cc1cccc(C)c1C)C(=O)c1ccc(C(=O)Cc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)cc1)C(C)(C)C
InChIInChI=1S/C68H86N8O7/c1-41-19-17-24-51(42(41)2)37-74(40-54-35-49-21-13-14-22-52(49)38-75(54)65(82)59(67(5,6)7)72-61(78)43(3)69-11)64(81)48-31-29-47(30-32-48)58(77)34-45-27-28-50-36-57(63(80)71-56-26-18-23-46-20-15-16-25-55(46)56)76(39-53(50)33-45)66(83)60(68(8,9)10)73-62(79)44(4)70-12/h13-17,19-22,24-25,27-33,43-44,54,56-57,59-60,69-70H,18,23,26,34-40H2,1-12H3,(H,71,80)(H,72,78)(H,73,79)/t43-,44-,54-,56+,57-,59+,60+/m0/s1
InChIKeyDPTZSNVXBNIDSZ-RBKKZXDISA-N
XLogP8.05
TPSA189.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.48
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 118330669) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(Cc1cccc(C)c1C)C(=O)c1ccc(C(=O)Cc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)cc1)C(C)(C)C.
What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DPTZSNVXBNIDSZ-RBKKZXDISA-N. The full InChI is InChI=1S/C68H86N8O7/c1-41-19-17-24-51(42(41)2)37-74(40-54-35-49-21-13-14-22-52(49)38-75(54)65(82)59(67(5,6)7)72-61(78)43(3)69-11)64(81)48-31-29-47(30-32-48)58(77)34-45-27-28-50-36-57(63(80)71-56-26-18-23-46-20-15-16-25-55(46)56)76(39-53(50)33-45)66(83)60(68(8,9)10)73-62(79)44(4)70-12/h13-17,19-22,24-25,27-33,43-44,54,56-57,59-60,69-70H,18,23,26,34-40H2,1-12H3,(H,71,80)(H,72,78)(H,73,79)/t43-,44-,54-,56+,57-,59+,60+/m0/s1.
What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1127.48 g/mol, XLogP of 8.05, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[4-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 118330669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).