2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid

C29H37Cl2FN4O4 — CID 71185818

IUPAC2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1
InChIInChI=1S/C29H37Cl2FN4O4/c1-36(17-27(37)38)26(14-18-5-3-2-4-6-18)29(40)35-25(13-19-8-10-22(30)23(31)11-19)28(39)34-16-20-7-9-21(15-33)24(32)12-20/h7-12,18,25-26H,2-6,13-17,33H2,1H3,(H,34,39)(H,35,40)(H,37,38)/t25-,26+/m0/s1
InChIKeyATUSQERKXIHTKL-IZZNHLLZSA-N
MW595.54 g/mol
LogP4.29
Rot. Bonds13

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

2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 71185818) has the molecular formula C29H37Cl2FN4O4 and a molecular weight of 595.54 g/mol. Its IUPAC name is 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
PubChem CID71185818
Molecular FormulaC29H37Cl2FN4O4
Molecular Weight595.54 g/mol
Exact Mass594.22
IUPAC Name2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1
InChIInChI=1S/C29H37Cl2FN4O4/c1-36(17-27(37)38)26(14-18-5-3-2-4-6-18)29(40)35-25(13-19-8-10-22(30)23(31)11-19)28(39)34-16-20-7-9-21(15-33)24(32)12-20/h7-12,18,25-26H,2-6,13-17,33H2,1H3,(H,34,39)(H,35,40)(H,37,38)/t25-,26+/m0/s1
InChIKeyATUSQERKXIHTKL-IZZNHLLZSA-N
XLogP4.29
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid (CID 71185818) is 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid is CN(CC(=O)O)[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 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?
The InChIKey is ATUSQERKXIHTKL-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H37Cl2FN4O4/c1-36(17-27(37)38)26(14-18-5-3-2-4-6-18)29(40)35-25(13-19-8-10-22(30)23(31)11-19)28(39)34-16-20-7-9-21(15-33)24(32)12-20/h7-12,18,25-26H,2-6,13-17,33H2,1H3,(H,34,39)(H,35,40)(H,37,38)/t25-,26+/m0/s1.
What are the key properties of 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid?
2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 595.54 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 71185818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).