N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride

C29H45ClF2N4O5 — CID 45262714

IUPACN-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1.Cl
InChIInChI=1S/C29H44F2N4O5.ClH/c1-18(2)14-25(36)34-24(16-21-10-12-22(40-4)13-11-21)28(39)33-19(3)27(38)35-23(26(37)29(30,31)17-32)15-20-8-6-5-7-9-20;/h10-13,18-20,23-24H,5-9,14-17,32H2,1-4H3,(H,33,39)(H,34,36)(H,35,38);1H/t19-,23+,24+;/m1./s1
InChIKeyIGUJFXKESZULFV-XFRMUGMLSA-N
MW603.15 g/mol
LogP3.31
Rot. Bonds15

About N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride

N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride (PubChem CID 45262714) has the molecular formula C29H45ClF2N4O5 and a molecular weight of 603.15 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride
PubChem CID45262714
Molecular FormulaC29H45ClF2N4O5
Molecular Weight603.15 g/mol
Exact Mass602.30
IUPAC NameN-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1.Cl
InChIInChI=1S/C29H44F2N4O5.ClH/c1-18(2)14-25(36)34-24(16-21-10-12-22(40-4)13-11-21)28(39)33-19(3)27(38)35-23(26(37)29(30,31)17-32)15-20-8-6-5-7-9-20;/h10-13,18-20,23-24H,5-9,14-17,32H2,1-4H3,(H,33,39)(H,34,36)(H,35,38);1H/t19-,23+,24+;/m1./s1
InChIKeyIGUJFXKESZULFV-XFRMUGMLSA-N
XLogP3.31
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.15
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride (CID 45262714) is N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride is COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1.Cl.
What is the InChIKey of N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride?
The InChIKey is IGUJFXKESZULFV-XFRMUGMLSA-N. The full InChI is InChI=1S/C29H44F2N4O5.ClH/c1-18(2)14-25(36)34-24(16-21-10-12-22(40-4)13-11-21)28(39)33-19(3)27(38)35-23(26(37)29(30,31)17-32)15-20-8-6-5-7-9-20;/h10-13,18-20,23-24H,5-9,14-17,32H2,1-4H3,(H,33,39)(H,34,36)(H,35,38);1H/t19-,23+,24+;/m1./s1.
What are the key properties of N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride?
N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride has a molecular weight of 603.15 g/mol, XLogP of 3.31, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 45262714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).