benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane

C73H72Cl6N4O10 — CID 167597861

IUPACbenzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane
SMILESC.C.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)C[C@@H]1CCc2ccccc21.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)OCc1ccccc1)C[C@@H]1CCc2ccccc21
InChIInChI=1S/C39H35Cl3N2O5.C32H29Cl3N2O5.2CH4/c40-29-14-12-26(13-15-29)38(47)44-19-18-32-28(22-44)21-33(41)35(36(32)42)37(46)43-34(39(48)49-23-24-6-2-1-3-7-24)17-16-30(45)20-27-11-10-25-8-4-5-9-31(25)27;33-22-9-7-19(8-10-22)31(40)37-14-13-25-21(17-37)16-26(34)28(29(25)35)30(39)36-27(32(41)42)12-11-23(38)15-20-6-5-18-3-1-2-4-24(18)20;;/h1-9,12-15,21,27,34H,10-11,16-20,22-23H2,(H,43,46);1-4,7-10,16,20,27H,5-6,11-15,17H2,(H,36,39)(H,41,42);2*1H4/t27-,34-;20-,27-;;/m00../s1
InChIKeyJIDTZZOAYPTECN-HRYSNQKXSA-N
MW1378.11 g/mol
LogP15.93
Rot. Bonds20

About benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane

benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane (PubChem CID 167597861) has the molecular formula C73H72Cl6N4O10 and a molecular weight of 1378.11 g/mol. Its IUPAC name is benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane
PubChem CID167597861
Molecular FormulaC73H72Cl6N4O10
Molecular Weight1378.11 g/mol
Exact Mass1374.34
IUPAC Namebenzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane
SMILESC.C.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)C[C@@H]1CCc2ccccc21.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)OCc1ccccc1)C[C@@H]1CCc2ccccc21
InChIInChI=1S/C39H35Cl3N2O5.C32H29Cl3N2O5.2CH4/c40-29-14-12-26(13-15-29)38(47)44-19-18-32-28(22-44)21-33(41)35(36(32)42)37(46)43-34(39(48)49-23-24-6-2-1-3-7-24)17-16-30(45)20-27-11-10-25-8-4-5-9-31(25)27;33-22-9-7-19(8-10-22)31(40)37-14-13-25-21(17-37)16-26(34)28(29(25)35)30(39)36-27(32(41)42)12-11-23(38)15-20-6-5-18-3-1-2-4-24(18)20;;/h1-9,12-15,21,27,34H,10-11,16-20,22-23H2,(H,43,46);1-4,7-10,16,20,27H,5-6,11-15,17H2,(H,36,39)(H,41,42);2*1H4/t27-,34-;20-,27-;;/m00../s1
InChIKeyJIDTZZOAYPTECN-HRYSNQKXSA-N
XLogP15.93
TPSA196.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.11
LogP ≤ 515.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane?
The IUPAC name of benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane (CID 167597861) is benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane.
What is the SMILES notation for benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane?
The canonical SMILES for benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane is C.C.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)C[C@@H]1CCc2ccccc21.O=C(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)OCc1ccccc1)C[C@@H]1CCc2ccccc21.
What is the InChIKey of benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane?
The InChIKey is JIDTZZOAYPTECN-HRYSNQKXSA-N. The full InChI is InChI=1S/C39H35Cl3N2O5.C32H29Cl3N2O5.2CH4/c40-29-14-12-26(13-15-29)38(47)44-19-18-32-28(22-44)21-33(41)35(36(32)42)37(46)43-34(39(48)49-23-24-6-2-1-3-7-24)17-16-30(45)20-27-11-10-25-8-4-5-9-31(25)27;33-22-9-7-19(8-10-22)31(40)37-14-13-25-21(17-37)16-26(34)28(29(25)35)30(39)36-27(32(41)42)12-11-23(38)15-20-6-5-18-3-1-2-4-24(18)20;;/h1-9,12-15,21,27,34H,10-11,16-20,22-23H2,(H,43,46);1-4,7-10,16,20,27H,5-6,11-15,17H2,(H,36,39)(H,41,42);2*1H4/t27-,34-;20-,27-;;/m00../s1.
What are the key properties of benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane?
benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane has a molecular weight of 1378.11 g/mol, XLogP of 15.93, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane is sourced from PubChem (CID 167597861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).