(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C57H80FN9O7 — CID 138106638

IUPAC(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)CCCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c2ccccc2F)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34-,35-,36+,40?,44?,45-,46-,48+,49+/m0/s1
InChIKeyWXMJSBVKFBYMQY-GTMMZRPLSA-N
MW1022.32 g/mol
LogP5.01
Rot. Bonds18

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 138106638) has the molecular formula C57H80FN9O7 and a molecular weight of 1022.32 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID138106638
Molecular FormulaC57H80FN9O7
Molecular Weight1022.32 g/mol
Exact Mass1021.62
IUPAC Name(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)CCCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c2ccccc2F)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34-,35-,36+,40?,44?,45-,46-,48+,49+/m0/s1
InChIKeyWXMJSBVKFBYMQY-GTMMZRPLSA-N
XLogP5.01
TPSA201.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.32
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 138106638) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-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]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)CCCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c2ccccc2F)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WXMJSBVKFBYMQY-GTMMZRPLSA-N. The full InChI is InChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34-,35-,36+,40?,44?,45-,46-,48+,49+/m0/s1.
What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1022.32 g/mol, XLogP of 5.01, 18 rotatable bonds, 6 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]-N-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]amino]-4-oxobutyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 138106638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).