CID 88930147

C20H27BN4O6 — CID 88930147

IUPAC—
SMILES[B]c1ccc(NC(=O)C2CC3(CN2C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO3)c(N)c1
InChIInChI=1S/C20H27BN4O6/c1-11(2)16(24-19(28)29-3)18(27)25-10-20(30-6-7-31-20)9-15(25)17(26)23-14-5-4-12(21)8-13(14)22/h4-5,8,11,15-16H,6-7,9-10,22H2,1-3H3,(H,23,26)(H,24,28)/t15?,16-/m0/s1
InChIKeyVWWSOUZASCUBIL-LYKKTTPLSA-N
MW430.27 g/mol
LogP-0.27
Rot. Bonds5

About CID 88930147

CID 88930147 (PubChem CID 88930147) has the molecular formula C20H27BN4O6 and a molecular weight of 430.27 g/mol.

Molecular Properties

Compound NameCID 88930147
PubChem CID88930147
Molecular FormulaC20H27BN4O6
Molecular Weight430.27 g/mol
Exact Mass430.20
IUPAC Name—
SMILES[B]c1ccc(NC(=O)C2CC3(CN2C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO3)c(N)c1
InChIInChI=1S/C20H27BN4O6/c1-11(2)16(24-19(28)29-3)18(27)25-10-20(30-6-7-31-20)9-15(25)17(26)23-14-5-4-12(21)8-13(14)22/h4-5,8,11,15-16H,6-7,9-10,22H2,1-3H3,(H,23,26)(H,24,28)/t15?,16-/m0/s1
InChIKeyVWWSOUZASCUBIL-LYKKTTPLSA-N
XLogP-0.27
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90385572
methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90385608
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
CID 58313175
methyl N-[3-methyl-1-oxo-1-[8-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 77473891
methyl N-[1-[(8S)-8-[5-[4-[6-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146518264
methyl N-[(2S)-1-[(3S)-3-[[3-[8-[3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155715801
methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616847
methyl N-[(1R)-2-[(8S)-8-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dipropylfluoren-2-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
CID 155005344
(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
CID 67034037
methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144904336

Frequently Asked Questions

What is the IUPAC name of CID 88930147?
The IUPAC name of CID 88930147 (CID 88930147) is not available.
What is the SMILES notation for CID 88930147?
The canonical SMILES for CID 88930147 is [B]c1ccc(NC(=O)C2CC3(CN2C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO3)c(N)c1.
What is the InChIKey of CID 88930147?
The InChIKey is VWWSOUZASCUBIL-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H27BN4O6/c1-11(2)16(24-19(28)29-3)18(27)25-10-20(30-6-7-31-20)9-15(25)17(26)23-14-5-4-12(21)8-13(14)22/h4-5,8,11,15-16H,6-7,9-10,22H2,1-3H3,(H,23,26)(H,24,28)/t15?,16-/m0/s1.
What are the key properties of CID 88930147?
CID 88930147 has a molecular weight of 430.27 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88930147 is sourced from PubChem (CID 88930147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).