CID 45257265

C33H49N4O6 — CID 45257265

IUPAC—
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C]1[CH][CH][CH][CH]1)C(C)C
InChIInChI=1S/C33H49N4O6/c1-21(2)17-25(36-32(42)43-33(5,6)7)27(38)19-28(39)37-29(22(3)4)31(41)35-26(18-23-13-9-8-10-14-23)30(40)34-20-24-15-11-12-16-24/h8-16,21-22,25-27,29,38H,17-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39)/t25-,26+,27-,29-/m0/s1
InChIKeyILGYQMLCZIEGNG-UMNYJUJISA-N
MW597.78 g/mol
LogP3.07
Rot. Bonds15

About CID 45257265

CID 45257265 (PubChem CID 45257265) has the molecular formula C33H49N4O6 and a molecular weight of 597.78 g/mol.

Molecular Properties

Compound NameCID 45257265
PubChem CID45257265
Molecular FormulaC33H49N4O6
Molecular Weight597.78 g/mol
Exact Mass597.37
IUPAC Name—
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C]1[CH][CH][CH][CH]1)C(C)C
InChIInChI=1S/C33H49N4O6/c1-21(2)17-25(36-32(42)43-33(5,6)7)27(38)19-28(39)37-29(22(3)4)31(41)35-26(18-23-13-9-8-10-14-23)30(40)34-20-24-15-11-12-16-24/h8-16,21-22,25-27,29,38H,17-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39)/t25-,26+,27-,29-/m0/s1
InChIKeyILGYQMLCZIEGNG-UMNYJUJISA-N
XLogP3.07
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 46206393
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
CID 70050041
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
CID 155899138
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539

Frequently Asked Questions

What is the IUPAC name of CID 45257265?
The IUPAC name of CID 45257265 (CID 45257265) is not available.
What is the SMILES notation for CID 45257265?
The canonical SMILES for CID 45257265 is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C]1[CH][CH][CH][CH]1)C(C)C.
What is the InChIKey of CID 45257265?
The InChIKey is ILGYQMLCZIEGNG-UMNYJUJISA-N. The full InChI is InChI=1S/C33H49N4O6/c1-21(2)17-25(36-32(42)43-33(5,6)7)27(38)19-28(39)37-29(22(3)4)31(41)35-26(18-23-13-9-8-10-14-23)30(40)34-20-24-15-11-12-16-24/h8-16,21-22,25-27,29,38H,17-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39)/t25-,26+,27-,29-/m0/s1.
What are the key properties of CID 45257265?
CID 45257265 has a molecular weight of 597.78 g/mol, XLogP of 3.07, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45257265 is sourced from PubChem (CID 45257265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).