(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C60H62F4N4O10 — CID 177027576

IUPAC(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)cc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(F)cccc7F)C(=O)O)cccc65)c4OC)cc3F)C(=O)O)cccc21
InChIInChI=1S/C60H62F4N4O10/c1-67(2)30-35-17-23-49(75-4)51(55(35)77-6)41-21-19-37-34(12-8-13-39(37)41)28-48(60(73)74)66-58(70)54-45(63)25-32(26-46(54)64)29-68(3)31-36-18-24-50(76-5)52(56(36)78-7)42-22-20-38-33(11-9-14-40(38)42)27-47(59(71)72)65-57(69)53-43(61)15-10-16-44(53)62/h8-18,23-26,41-42,47-48H,19-22,27-31H2,1-7H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t41-,42+,47+,48+/m1/s1
InChIKeyKTUZDERSZWTMRA-BLKXODLPSA-N
MW1075.17 g/mol
LogP8.98
Rot. Bonds22

About (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 177027576) has the molecular formula C60H62F4N4O10 and a molecular weight of 1075.17 g/mol. Its IUPAC name is (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID177027576
Molecular FormulaC60H62F4N4O10
Molecular Weight1075.17 g/mol
Exact Mass1074.44
IUPAC Name(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)cc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(F)cccc7F)C(=O)O)cccc65)c4OC)cc3F)C(=O)O)cccc21
InChIInChI=1S/C60H62F4N4O10/c1-67(2)30-35-17-23-49(75-4)51(55(35)77-6)41-21-19-37-34(12-8-13-39(37)41)28-48(60(73)74)66-58(70)54-45(63)25-32(26-46(54)64)29-68(3)31-36-18-24-50(76-5)52(56(36)78-7)42-22-20-38-33(11-9-14-40(38)42)27-47(59(71)72)65-57(69)53-43(61)15-10-16-44(53)62/h8-18,23-26,41-42,47-48H,19-22,27-31H2,1-7H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t41-,42+,47+,48+/m1/s1
InChIKeyKTUZDERSZWTMRA-BLKXODLPSA-N
XLogP8.98
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.17
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid 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 (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 177027576) is (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is COc1ccc(CN(C)C)c(OC)c1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)cc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(F)cccc7F)C(=O)O)cccc65)c4OC)cc3F)C(=O)O)cccc21.
What is the InChIKey of (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is KTUZDERSZWTMRA-BLKXODLPSA-N. The full InChI is InChI=1S/C60H62F4N4O10/c1-67(2)30-35-17-23-49(75-4)51(55(35)77-6)41-21-19-37-34(12-8-13-39(37)41)28-48(60(73)74)66-58(70)54-45(63)25-32(26-46(54)64)29-68(3)31-36-18-24-50(76-5)52(56(36)78-7)42-22-20-38-33(11-9-14-40(38)42)27-47(59(71)72)65-57(69)53-43(61)15-10-16-44(53)62/h8-18,23-26,41-42,47-48H,19-22,27-31H2,1-7H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t41-,42+,47+,48+/m1/s1.
What are the key properties of (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 1075.17 g/mol, XLogP of 8.98, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1S)-1-[3-[[[4-[[(1S)-1-carboxy-2-[(1R)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]ethyl]carbamoyl]-3,5-difluorophenyl]methyl-methylamino]methyl]-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 177027576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).