(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide

C43H42Cl2F2N8O3 — CID 101140927

IUPAC(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide
SMILESO=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C43H42Cl2F2N8O3/c44-34-9-6-10-35(45)33(34)25-55-24-29(23-54-15-4-5-16-54)32-13-12-30(20-40(32)55)51-43(58)53-38(18-28-11-14-36(46)37(47)17-28)42(57)52-39(19-31-22-48-26-50-31)41(56)49-21-27-7-2-1-3-8-27/h1-3,6-14,17,20,22,24,26,38-39H,4-5,15-16,18-19,21,23,25H2,(H,48,50)(H,49,56)(H,52,57)(H2,51,53,58)/t38-,39-/m0/s1
InChIKeyKAIRDRAOLOPZSO-YDAXCOIMSA-N
MW827.76 g/mol
LogP7.37
Rot. Bonds15

About (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide

(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide (PubChem CID 101140927) has the molecular formula C43H42Cl2F2N8O3 and a molecular weight of 827.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide
PubChem CID101140927
Molecular FormulaC43H42Cl2F2N8O3
Molecular Weight827.76 g/mol
Exact Mass826.27
IUPAC Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide
SMILESO=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C43H42Cl2F2N8O3/c44-34-9-6-10-35(45)33(34)25-55-24-29(23-54-15-4-5-16-54)32-13-12-30(20-40(32)55)51-43(58)53-38(18-28-11-14-36(46)37(47)17-28)42(57)52-39(19-31-22-48-26-50-31)41(56)49-21-27-7-2-1-3-8-27/h1-3,6-14,17,20,22,24,26,38-39H,4-5,15-16,18-19,21,23,25H2,(H,48,50)(H,49,56)(H,52,57)(H2,51,53,58)/t38-,39-/m0/s1
InChIKeyKAIRDRAOLOPZSO-YDAXCOIMSA-N
XLogP7.37
TPSA136.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.76
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide 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

Examorelin
CID 6918297
Growth hormone releasing hexapeptide
CID 9919153
Ghrp-6
CID 4345065
Rwj-56110
CID 9853822
2-[2-{3-[1-(2,6-Dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-5-guanidino-pentanoic acid benzylamide
CID 9919038
deamino-hPhe-His-D-Phe-Arg-Trp-NH2
CID 10033237
HwFwLL-NH2
CID 44576249
Ac-His-DPhe-Arg-Trp-Gly-Lys-Pro-Val-NH2
CID 10898423
Ac-His-DPhe(pF)-Arg-Trp-NH2
CID 25108143
Ac-His-DPhe(pCl)-Arg-Trp-NH2
CID 25108215
2-Amino-4-({benzylcarbamoyl-[2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-methyl}-amino)-butyric acid
CID 44264790
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)pentanamide
CID 44264856

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide (CID 101140927) is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide is O=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide?
The InChIKey is KAIRDRAOLOPZSO-YDAXCOIMSA-N. The full InChI is InChI=1S/C43H42Cl2F2N8O3/c44-34-9-6-10-35(45)33(34)25-55-24-29(23-54-15-4-5-16-54)32-13-12-30(20-40(32)55)51-43(58)53-38(18-28-11-14-36(46)37(47)17-28)42(57)52-39(19-31-22-48-26-50-31)41(56)49-21-27-7-2-1-3-8-27/h1-3,6-14,17,20,22,24,26,38-39H,4-5,15-16,18-19,21,23,25H2,(H,48,50)(H,49,56)(H,52,57)(H2,51,53,58)/t38-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide?
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide has a molecular weight of 827.76 g/mol, XLogP of 7.37, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 101140927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).