N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C77H82F16N10O7 — CID 158094432

IUPACN-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(N2CCCCC2)CC1)C(C)=O.C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C32H43N5O3.C23H21F10N3O.C22H18F6N2O3/c1-24(38)37(22-25-10-4-7-13-31(25)40-2)23-27(20-26-21-33-30-12-6-5-11-29(26)30)34-32(39)36-18-14-28(15-19-36)35-16-8-3-9-17-35;1-12(13-7-14(21(25,26)27)9-15(8-13)22(28,29)30)35(2)20(37)36-6-5-34-11-19(36)17-4-3-16(24)10-18(17)23(31,32)33;1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h4-7,10-13,21,27-28,33H,3,8-9,14-20,22-23H2,1-2H3,(H,34,39);3-4,7-10,12,19,34H,5-6,11H2,1-2H3;2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t27-;12-,19-;19-/m010/s1
InChIKeyFOMPKOQQJOAKDS-OQCNVUIQSA-N
MW1563.53 g/mol
LogP16.43
Rot. Bonds18

About N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 158094432) has the molecular formula C77H82F16N10O7 and a molecular weight of 1563.53 g/mol. Its IUPAC name is N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound NameN-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID158094432
Molecular FormulaC77H82F16N10O7
Molecular Weight1563.53 g/mol
Exact Mass1562.61
IUPAC NameN-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(N2CCCCC2)CC1)C(C)=O.C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C32H43N5O3.C23H21F10N3O.C22H18F6N2O3/c1-24(38)37(22-25-10-4-7-13-31(25)40-2)23-27(20-26-21-33-30-12-6-5-11-29(26)30)34-32(39)36-18-14-28(15-19-36)35-16-8-3-9-17-35;1-12(13-7-14(21(25,26)27)9-15(8-13)22(28,29)30)35(2)20(37)36-6-5-34-11-19(36)17-4-3-16(24)10-18(17)23(31,32)33;1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h4-7,10-13,21,27-28,33H,3,8-9,14-20,22-23H2,1-2H3,(H,34,39);3-4,7-10,12,19,34H,5-6,11H2,1-2H3;2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t27-;12-,19-;19-/m010/s1
InChIKeyFOMPKOQQJOAKDS-OQCNVUIQSA-N
XLogP16.43
TPSA187.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.53
LogP ≤ 516.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737292
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737294
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16737629
H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
CID 24768351
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768357
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-N-methyl-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 24768358
CID 11563877
CID 11563877
CID 11614416
CID 11614416
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16735704
H-Tyr-D-Ala-Gly-Phe-Pro-Trp-Unk
CID 71818134
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 122187206
(2R,4R)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionyl]-4-(2,4-difluoro-phenoxy)-pyrrolidine-2-carboxylic acid
CID 10793952

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 158094432) is N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(N2CCCCC2)CC1)C(C)=O.C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is FOMPKOQQJOAKDS-OQCNVUIQSA-N. The full InChI is InChI=1S/C32H43N5O3.C23H21F10N3O.C22H18F6N2O3/c1-24(38)37(22-25-10-4-7-13-31(25)40-2)23-27(20-26-21-33-30-12-6-5-11-29(26)30)34-32(39)36-18-14-28(15-19-36)35-16-8-3-9-17-35;1-12(13-7-14(21(25,26)27)9-15(8-13)22(28,29)30)35(2)20(37)36-6-5-34-11-19(36)17-4-3-16(24)10-18(17)23(31,32)33;1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h4-7,10-13,21,27-28,33H,3,8-9,14-20,22-23H2,1-2H3,(H,34,39);3-4,7-10,12,19,34H,5-6,11H2,1-2H3;2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t27-;12-,19-;19-/m010/s1.
What are the key properties of N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 1563.53 g/mol, XLogP of 16.43, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-piperidin-1-ylpiperidine-1-carboxamide;(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methylpiperazine-1-carboxamide;[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 158094432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).