N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide

C27H36F2N2O2 — CID 58909467

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide
SMILESCCCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC)cc21
InChIInChI=1S/C27H36F2N2O2/c1-3-5-9-27(33)31-25(15-19-12-21(28)16-22(29)13-19)26(32)17-30-24-8-6-7-20-11-10-18(4-2)14-23(20)24/h10-14,16,24-26,30,32H,3-9,15,17H2,1-2H3,(H,31,33)/t24-,25-,26+/m0/s1
InChIKeyKHSODSMCXNBSRT-KKUQBAQOSA-N
MW458.59 g/mol
LogP4.77
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide (PubChem CID 58909467) has the molecular formula C27H36F2N2O2 and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide
PubChem CID58909467
Molecular FormulaC27H36F2N2O2
Molecular Weight458.59 g/mol
Exact Mass458.27
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide
SMILESCCCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC)cc21
InChIInChI=1S/C27H36F2N2O2/c1-3-5-9-27(33)31-25(15-19-12-21(28)16-22(29)13-19)26(32)17-30-24-8-6-7-20-11-10-18(4-2)14-23(20)24/h10-14,16,24-26,30,32H,3-9,15,17H2,1-2H3,(H,31,33)/t24-,25-,26+/m0/s1
InChIKeyKHSODSMCXNBSRT-KKUQBAQOSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide
CID 11754571
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-isobutylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10005029
N-((2S,3R)-4-(4-(3-tert-butylphenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 10005121
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
N-((2S,3R)-4-(4-(3-tert-butylphenyl)piperidin-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486942
N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-oxocyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486952
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-hydroxycyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486960
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45487004
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862037
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-tert-pentylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862038
N-((2S,3R)-4-(1-(3-(2-cyanopropan-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862076
N-((2S,3R)-4-(1-(3-cyclopentylphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862202

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide (CID 58909467) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide is CCCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide?
The InChIKey is KHSODSMCXNBSRT-KKUQBAQOSA-N. The full InChI is InChI=1S/C27H36F2N2O2/c1-3-5-9-27(33)31-25(15-19-12-21(28)16-22(29)13-19)26(32)17-30-24-8-6-7-20-11-10-18(4-2)14-23(20)24/h10-14,16,24-26,30,32H,3-9,15,17H2,1-2H3,(H,31,33)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide has a molecular weight of 458.59 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pentanamide is sourced from PubChem (CID 58909467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).