(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid

C62H70F2N4O10 — CID 177027472

IUPAC(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOC1=C(CN(C)C)C=CC(OC)C1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)ccc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(C)cccc7F)C(=O)O)cccc65)c4OC)c3C)C(=O)O)cccc21
InChIInChI=1S/C62H70F2N4O10/c1-34-13-10-18-47(63)53(34)59(69)65-49(61(71)72)29-36-14-11-17-44-41(36)23-25-46(44)56-52(76-7)28-21-40(58(56)78-9)33-68(5)32-38-19-26-48(64)54(35(38)2)60(70)66-50(62(73)74)30-37-15-12-16-43-42(37)22-24-45(43)55-51(75-6)27-20-39(31-67(3)4)57(55)77-8/h10-21,26-28,45-46,49-51,55H,22-25,29-33H2,1-9H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t45-,46+,49+,50+,51?,55?/m1/s1
InChIKeyUEFHHMQWRDFMOX-PMARNPKYSA-N
MW1069.26 g/mol
LogP8.85
Rot. Bonds22

About (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid

(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 177027472) has the molecular formula C62H70F2N4O10 and a molecular weight of 1069.26 g/mol. Its IUPAC name is (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID177027472
Molecular FormulaC62H70F2N4O10
Molecular Weight1069.26 g/mol
Exact Mass1068.51
IUPAC Name(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCOC1=C(CN(C)C)C=CC(OC)C1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)ccc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(C)cccc7F)C(=O)O)cccc65)c4OC)c3C)C(=O)O)cccc21
InChIInChI=1S/C62H70F2N4O10/c1-34-13-10-18-47(63)53(34)59(69)65-49(61(71)72)29-36-14-11-17-44-41(36)23-25-46(44)56-52(76-7)28-21-40(58(56)78-9)33-68(5)32-38-19-26-48(64)54(35(38)2)60(70)66-50(62(73)74)30-37-15-12-16-43-42(37)22-24-45(43)55-51(75-6)27-20-39(31-67(3)4)57(55)77-8/h10-21,26-28,45-46,49-51,55H,22-25,29-33H2,1-9H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t45-,46+,49+,50+,51?,55?/m1/s1
InChIKeyUEFHHMQWRDFMOX-PMARNPKYSA-N
XLogP8.85
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.26
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 177027472) is (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is COC1=C(CN(C)C)C=CC(OC)C1[C@@H]1CCc2c(C[C@H](NC(=O)c3c(F)ccc(CN(C)Cc4ccc(OC)c([C@H]5CCc6c(C[C@H](NC(=O)c7c(C)cccc7F)C(=O)O)cccc65)c4OC)c3C)C(=O)O)cccc21.
What is the InChIKey of (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is UEFHHMQWRDFMOX-PMARNPKYSA-N. The full InChI is InChI=1S/C62H70F2N4O10/c1-34-13-10-18-47(63)53(34)59(69)65-49(61(71)72)29-36-14-11-17-44-41(36)23-25-46(44)56-52(76-7)28-21-40(58(56)78-9)33-68(5)32-38-19-26-48(64)54(35(38)2)60(70)66-50(62(73)74)30-37-15-12-16-43-42(37)22-24-45(43)55-51(75-6)27-20-39(31-67(3)4)57(55)77-8/h10-21,26-28,45-46,49-51,55H,22-25,29-33H2,1-9H3,(H,65,69)(H,66,70)(H,71,72)(H,73,74)/t45-,46+,49+,50+,51?,55?/m1/s1.
What are the key properties of (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
(2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 1069.26 g/mol, XLogP of 8.85, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[[3-[(1S)-4-[(2S)-2-carboxy-2-[(2-fluoro-6-methylbenzoyl)amino]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,4-dimethoxyphenyl]methyl-methylamino]methyl]-6-fluoro-2-methylbenzoyl]amino]-3-[(1S)-1-[3-[(dimethylamino)methyl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 177027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).