CID 58892933

C49H53BN2O7 — CID 58892933

IUPAC—
SMILES[B]C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](C)C(C)=O)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H53BN2O7/c1-5-6-22-43(51-49(50)56)47(54)52(4)44(48(55)59-33-38-20-14-9-15-21-38)30-42-29-40(24-26-46(42)58-32-37-18-12-8-13-19-37)39-23-25-45(41(28-39)27-34(2)35(3)53)57-31-36-16-10-7-11-17-36/h7-21,23-26,28-29,34,43-44H,5-6,22,27,30-33H2,1-4H3,(H,51,56)/t34-,43-,44-/m0/s1
InChIKeyRZSYBOHJTXMNPK-COPCYUSGSA-N
MW792.78 g/mol
LogP8.83
Rot. Bonds21

About CID 58892933

CID 58892933 (PubChem CID 58892933) has the molecular formula C49H53BN2O7 and a molecular weight of 792.78 g/mol.

Molecular Properties

Compound NameCID 58892933
PubChem CID58892933
Molecular FormulaC49H53BN2O7
Molecular Weight792.78 g/mol
Exact Mass792.39
IUPAC Name—
SMILES[B]C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](C)C(C)=O)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H53BN2O7/c1-5-6-22-43(51-49(50)56)47(54)52(4)44(48(55)59-33-38-20-14-9-15-21-38)30-42-29-40(24-26-46(42)58-32-37-18-12-8-13-19-37)39-23-25-45(41(28-39)27-34(2)35(3)53)57-31-36-16-10-7-11-17-36/h7-21,23-26,28-29,34,43-44H,5-6,22,27,30-33H2,1-4H3,(H,51,56)/t34-,43-,44-/m0/s1
InChIKeyRZSYBOHJTXMNPK-COPCYUSGSA-N
XLogP8.83
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.78
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-2-methyl-3-[5-[3-[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 58892936
methyl (2S)-3-[5-[3-[(2S)-2-[[(2S)-2,5-bis(methylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-fluorophenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 58868918
2-[[(2S)-7-amino-2-[[2-amino-3-[5-(3-methyl-4-phenylmethoxyphenyl)-2-phenylmethoxyphenyl]propanoyl]amino]heptanoyl]-methylamino]propanoic acid
CID 142841405
(2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 142841416
benzyl (2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-bis(methylamino)pentanoyl]amino]-3-[5-[3-[(2S)-2-(methylamino)-3-oxobutyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 59831420
(2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-methylpropanoic acid
CID 58754162
benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 58754174
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-2-amino-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]-4-chlorophenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 87302273
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
(2,3,4,5,6-pentafluorophenyl) 3-[5-[4-chloro-3-[2-[[(2S)-5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-3-methoxy-3-oxopropyl]phenyl]-2-phenylmethoxyphenyl]-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)propanoate
CID 143062363
ethyl 2-[methyl-[2-(methylamino)-3-phenylpropanoyl]amino]-3-(2-methylphenyl)propanoate
CID 78021933
benzyl (2S)-2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 87737013

Frequently Asked Questions

What is the IUPAC name of CID 58892933?
The IUPAC name of CID 58892933 (CID 58892933) is not available.
What is the SMILES notation for CID 58892933?
The canonical SMILES for CID 58892933 is [B]C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](C)C(C)=O)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of CID 58892933?
The InChIKey is RZSYBOHJTXMNPK-COPCYUSGSA-N. The full InChI is InChI=1S/C49H53BN2O7/c1-5-6-22-43(51-49(50)56)47(54)52(4)44(48(55)59-33-38-20-14-9-15-21-38)30-42-29-40(24-26-46(42)58-32-37-18-12-8-13-19-37)39-23-25-45(41(28-39)27-34(2)35(3)53)57-31-36-16-10-7-11-17-36/h7-21,23-26,28-29,34,43-44H,5-6,22,27,30-33H2,1-4H3,(H,51,56)/t34-,43-,44-/m0/s1.
What are the key properties of CID 58892933?
CID 58892933 has a molecular weight of 792.78 g/mol, XLogP of 8.83, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58892933 is sourced from PubChem (CID 58892933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).