(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

C28H39F3N4O8 — CID 101403005

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C28H39F3N4O8/c1-15(2)13-20(25(40)33-19(11-12-21(36)37)23(38)28(29,30)31)34-26(41)22(16(3)4)35-24(39)17(5)32-27(42)43-14-18-9-7-6-8-10-18/h6-10,15-17,19-20,22H,11-14H2,1-5H3,(H,32,42)(H,33,40)(H,34,41)(H,35,39)(H,36,37)/t17-,19-,20-,22-/m0/s1
InChIKeyHOJQOKCZDSBCTP-UTYWTXRGSA-N
MW616.63 g/mol
LogP2.45
Rot. Bonds16

About (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

(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 (PubChem CID 101403005) has the molecular formula C28H39F3N4O8 and a molecular weight of 616.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101403005
Molecular FormulaC28H39F3N4O8
Molecular Weight616.63 g/mol
Exact Mass616.27
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C28H39F3N4O8/c1-15(2)13-20(25(40)33-19(11-12-21(36)37)23(38)28(29,30)31)34-26(41)22(16(3)4)35-24(39)17(5)32-27(42)43-14-18-9-7-6-8-10-18/h6-10,15-17,19-20,22H,11-14H2,1-5H3,(H,32,42)(H,33,40)(H,34,41)(H,35,39)(H,36,37)/t17-,19-,20-,22-/m0/s1
InChIKeyHOJQOKCZDSBCTP-UTYWTXRGSA-N
XLogP2.45
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70469891
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56833219
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 173422143

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HOJQOKCZDSBCTP-UTYWTXRGSA-N. The full InChI is InChI=1S/C28H39F3N4O8/c1-15(2)13-20(25(40)33-19(11-12-21(36)37)23(38)28(29,30)31)34-26(41)22(16(3)4)35-24(39)17(5)32-27(42)43-14-18-9-7-6-8-10-18/h6-10,15-17,19-20,22H,11-14H2,1-5H3,(H,32,42)(H,33,40)(H,34,41)(H,35,39)(H,36,37)/t17-,19-,20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.63 g/mol, XLogP of 2.45, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).