1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H41F2N3O3 — CID 58802679

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCc3ccccc32)c1
InChIInChI=1S/C34H41F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h6-9,14-17,19-20,30-32,37,40H,4-5,10-13,18,21H2,1-3H3,(H,38,41)/t30-,31-,32+/m0/s1
InChIKeyMWSOTKFZGWZSGE-OWHBQTKESA-N
MW577.72 g/mol
LogP5.51
Rot. Bonds13

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58802679) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58802679
Molecular FormulaC34H41F2N3O3
Molecular Weight577.72 g/mol
Exact Mass577.31
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCc3ccccc32)c1
InChIInChI=1S/C34H41F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h6-9,14-17,19-20,30-32,37,40H,4-5,10-13,18,21H2,1-3H3,(H,38,41)/t30-,31-,32+/m0/s1
InChIKeyMWSOTKFZGWZSGE-OWHBQTKESA-N
XLogP5.51
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58802679) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCc3ccccc32)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is MWSOTKFZGWZSGE-OWHBQTKESA-N. The full InChI is InChI=1S/C34H41F2N3O3/c1-4-12-39(13-5-2)34(42)26-15-22(3)14-25(19-26)33(41)38-31(18-23-16-27(35)20-28(36)17-23)32(40)21-37-30-11-10-24-8-6-7-9-29(24)30/h6-9,14-17,19-20,30-32,37,40H,4-5,10-13,18,21H2,1-3H3,(H,38,41)/t30-,31-,32+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 577.72 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).