3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide

C34H33ClF6N4O6 — CID 137365004

IUPAC3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H33ClF6N4O6/c1-18(2)26(28(46)34(40,41)32(50)42-17-33(37,38)39)44-31(49)27(20-10-12-24(51-3)13-11-20)45-30(48)25(15-19-6-4-9-23(36)14-19)43-29(47)21-7-5-8-22(35)16-21/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1
InChIKeySESRZLUIMXGZDO-QKDODKLFSA-N
MW743.10 g/mol
LogP4.71
Rot. Bonds15

About 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide

3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 137365004) has the molecular formula C34H33ClF6N4O6 and a molecular weight of 743.10 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide
PubChem CID137365004
Molecular FormulaC34H33ClF6N4O6
Molecular Weight743.10 g/mol
Exact Mass742.20
IUPAC Name3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H33ClF6N4O6/c1-18(2)26(28(46)34(40,41)32(50)42-17-33(37,38)39)44-31(49)27(20-10-12-24(51-3)13-11-20)45-30(48)25(15-19-6-4-9-23(36)14-19)43-29(47)21-7-5-8-22(35)16-21/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1
InChIKeySESRZLUIMXGZDO-QKDODKLFSA-N
XLogP4.71
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.10
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide (CID 137365004) is 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is SESRZLUIMXGZDO-QKDODKLFSA-N. The full InChI is InChI=1S/C34H33ClF6N4O6/c1-18(2)26(28(46)34(40,41)32(50)42-17-33(37,38)39)44-31(49)27(20-10-12-24(51-3)13-11-20)45-30(48)25(15-19-6-4-9-23(36)14-19)43-29(47)21-7-5-8-22(35)16-21/h4-14,16,18,25-27H,15,17H2,1-3H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)/t25-,26-,27-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide?
3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 743.10 g/mol, XLogP of 4.71, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 137365004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).