benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43FN4O6 — CID 69053643

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CCC(=O)N(C)C)C(O)CF
InChIInChI=1S/C27H43FN4O6/c1-17(2)14-21(25(35)29-20(22(33)15-28)12-13-23(34)32(5)6)30-26(36)24(18(3)4)31-27(37)38-16-19-10-8-7-9-11-19/h7-11,17-18,20-22,24,33H,12-16H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)/t20?,21-,22?,24-/m0/s1
InChIKeyQOSXBDRDRFZHIQ-NBKJOAOTSA-N
MW538.66 g/mol
LogP2.15
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 69053643) has the molecular formula C27H43FN4O6 and a molecular weight of 538.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID69053643
Molecular FormulaC27H43FN4O6
Molecular Weight538.66 g/mol
Exact Mass538.32
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CCC(=O)N(C)C)C(O)CF
InChIInChI=1S/C27H43FN4O6/c1-17(2)14-21(25(35)29-20(22(33)15-28)12-13-23(34)32(5)6)30-26(36)24(18(3)4)31-27(37)38-16-19-10-8-7-9-11-19/h7-11,17-18,20-22,24,33H,12-16H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)/t20?,21-,22?,24-/m0/s1
InChIKeyQOSXBDRDRFZHIQ-NBKJOAOTSA-N
XLogP2.15
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
(4S)-6,6,6-trifluoro-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxohexanoic acid
CID 101403005
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 69053643) is benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CCC(=O)N(C)C)C(O)CF.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QOSXBDRDRFZHIQ-NBKJOAOTSA-N. The full InChI is InChI=1S/C27H43FN4O6/c1-17(2)14-21(25(35)29-20(22(33)15-28)12-13-23(34)32(5)6)30-26(36)24(18(3)4)31-27(37)38-16-19-10-8-7-9-11-19/h7-11,17-18,20-22,24,33H,12-16H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)/t20?,21-,22?,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 538.66 g/mol, XLogP of 2.15, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[6-(dimethylamino)-1-fluoro-2-hydroxy-6-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69053643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).