(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide

C31H43F2N3O4 — CID 68608847

IUPAC(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide
SMILESCCCN(CCC)C(=O)C[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)29(38)17-26-20(3)30(26)31(39)35-27(15-22-12-23(32)16-24(33)13-22)28(37)19-34-18-21-8-7-9-25(14-21)40-4/h7-9,12-14,16,20,26-28,30,34,37H,5-6,10-11,15,17-19H2,1-4H3,(H,35,39)/t20-,26+,27-,28+,30+/m0/s1
InChIKeyRBGZPYMQDCIJFU-ROTIYJFTSA-N
MW559.70 g/mol
LogP4.07
Rot. Bonds16

About (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide

(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide (PubChem CID 68608847) has the molecular formula C31H43F2N3O4 and a molecular weight of 559.70 g/mol. Its IUPAC name is (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide
PubChem CID68608847
Molecular FormulaC31H43F2N3O4
Molecular Weight559.70 g/mol
Exact Mass559.32
IUPAC Name(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide
SMILESCCCN(CCC)C(=O)C[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)29(38)17-26-20(3)30(26)31(39)35-27(15-22-12-23(32)16-24(33)13-22)28(37)19-34-18-21-8-7-9-25(14-21)40-4/h7-9,12-14,16,20,26-28,30,34,37H,5-6,10-11,15,17-19H2,1-4H3,(H,35,39)/t20-,26+,27-,28+,30+/m0/s1
InChIKeyRBGZPYMQDCIJFU-ROTIYJFTSA-N
XLogP4.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide 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

1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide
CID 68606831
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70145399
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide;hydrochloride
CID 68609977
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide (CID 68608847) is (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide is CCCN(CCC)C(=O)C[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide?
The InChIKey is RBGZPYMQDCIJFU-ROTIYJFTSA-N. The full InChI is InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)29(38)17-26-20(3)30(26)31(39)35-27(15-22-12-23(32)16-24(33)13-22)28(37)19-34-18-21-8-7-9-25(14-21)40-4/h7-9,12-14,16,20,26-28,30,34,37H,5-6,10-11,15,17-19H2,1-4H3,(H,35,39)/t20-,26+,27-,28+,30+/m0/s1.
What are the key properties of (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide?
(1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide has a molecular weight of 559.70 g/mol, XLogP of 4.07, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 68608847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).