CID 163387061

C27H37BN4O2 — CID 163387061

IUPAC—
SMILES[B]c1ccc2c(c1)CCC21CC1NC(=O)C1CCCN1C(=O)C(N/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C27H37BN4O2/c1-26(2,3)23(30-15-20(29)16-6-7-16)25(34)32-12-4-5-21(32)24(33)31-22-14-27(22)11-10-17-13-18(28)8-9-19(17)27/h8-9,13,15-16,21-23,30H,4-7,10-12,14,29H2,1-3H3,(H,31,33)/b20-15-
InChIKeyYLVKFZZXFBIUHU-HKWRFOASSA-N
MW460.43 g/mol
LogP1.76
Rot. Bonds6

About CID 163387061

CID 163387061 (PubChem CID 163387061) has the molecular formula C27H37BN4O2 and a molecular weight of 460.43 g/mol.

Molecular Properties

Compound NameCID 163387061
PubChem CID163387061
Molecular FormulaC27H37BN4O2
Molecular Weight460.43 g/mol
Exact Mass460.30
IUPAC Name—
SMILES[B]c1ccc2c(c1)CCC21CC1NC(=O)C1CCCN1C(=O)C(N/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C27H37BN4O2/c1-26(2,3)23(30-15-20(29)16-6-7-16)25(34)32-12-4-5-21(32)24(33)31-22-14-27(22)11-10-17-13-18(28)8-9-19(17)27/h8-9,13,15-16,21-23,30H,4-7,10-12,14,29H2,1-3H3,(H,31,33)/b20-15-
InChIKeyYLVKFZZXFBIUHU-HKWRFOASSA-N
XLogP1.76
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 171105157
1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 171105326
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[5-(4-methyl-1,3-thiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 155740095
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 171104822
tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate
CID 59415533
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171105091
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238

Frequently Asked Questions

What is the IUPAC name of CID 163387061?
The IUPAC name of CID 163387061 (CID 163387061) is not available.
What is the SMILES notation for CID 163387061?
The canonical SMILES for CID 163387061 is [B]c1ccc2c(c1)CCC21CC1NC(=O)C1CCCN1C(=O)C(N/C=C(\N)C1CC1)C(C)(C)C.
What is the InChIKey of CID 163387061?
The InChIKey is YLVKFZZXFBIUHU-HKWRFOASSA-N. The full InChI is InChI=1S/C27H37BN4O2/c1-26(2,3)23(30-15-20(29)16-6-7-16)25(34)32-12-4-5-21(32)24(33)31-22-14-27(22)11-10-17-13-18(28)8-9-19(17)27/h8-9,13,15-16,21-23,30H,4-7,10-12,14,29H2,1-3H3,(H,31,33)/b20-15-.
What are the key properties of CID 163387061?
CID 163387061 has a molecular weight of 460.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163387061 is sourced from PubChem (CID 163387061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).