(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide

C27H35Cl2FN4O2 — CID 71186174

IUPAC(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide
SMILESCN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1
InChIInChI=1S/C27H35Cl2FN4O2/c1-32-24(13-17-5-3-2-4-6-17)27(36)34-25(14-18-8-10-21(28)22(29)11-18)26(35)33-16-19-7-9-20(15-31)23(30)12-19/h7-12,17,24-25,32H,2-6,13-16,31H2,1H3,(H,33,35)(H,34,36)/t24-,25+/m1/s1
InChIKeyFYRDRWKGCKJBPX-RPBOFIJWSA-N
MW537.51 g/mol
LogP4.49
Rot. Bonds11

About (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide

(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide (PubChem CID 71186174) has the molecular formula C27H35Cl2FN4O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide
PubChem CID71186174
Molecular FormulaC27H35Cl2FN4O2
Molecular Weight537.51 g/mol
Exact Mass536.21
IUPAC Name(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide
SMILESCN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1
InChIInChI=1S/C27H35Cl2FN4O2/c1-32-24(13-17-5-3-2-4-6-17)27(36)34-25(14-18-8-10-21(28)22(29)11-18)26(35)33-16-19-7-9-20(15-31)23(30)12-19/h7-12,17,24-25,32H,2-6,13-16,31H2,1H3,(H,33,35)(H,34,36)/t24-,25+/m1/s1
InChIKeyFYRDRWKGCKJBPX-RPBOFIJWSA-N
XLogP4.49
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide (CID 71186174) is (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide is CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1.
What is the InChIKey of (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide?
The InChIKey is FYRDRWKGCKJBPX-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H35Cl2FN4O2/c1-32-24(13-17-5-3-2-4-6-17)27(36)34-25(14-18-8-10-21(28)22(29)11-18)26(35)33-16-19-7-9-20(15-31)23(30)12-19/h7-12,17,24-25,32H,2-6,13-16,31H2,1H3,(H,33,35)(H,34,36)/t24-,25+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide?
(2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide has a molecular weight of 537.51 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-cyclohexyl-2-(methylamino)propanamide is sourced from PubChem (CID 71186174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).