N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide

C38H47BN4O5 — CID 143276743

IUPACN-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)NC[C@H](NC(=O)c2cc(-c3ccccc3)ccn2)C(=O)NC(CC(C)C)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C38H47BN4O5/c1-23(2)18-33(39-47-32-21-28-20-31(37(28,4)5)38(32,6)48-39)43-36(46)30(22-41-34(44)26-14-12-24(3)13-15-26)42-35(45)29-19-27(16-17-40-29)25-10-8-7-9-11-25/h7-17,19,23,28,30-33H,18,20-22H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t28?,30-,31?,32?,33?,38-/m0/s1
InChIKeyLCDHHINAHWFAAC-VILCQDRTSA-N
MW650.63 g/mol
LogP5.38
Rot. Bonds11

About N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide (PubChem CID 143276743) has the molecular formula C38H47BN4O5 and a molecular weight of 650.63 g/mol. Its IUPAC name is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide
PubChem CID143276743
Molecular FormulaC38H47BN4O5
Molecular Weight650.63 g/mol
Exact Mass650.36
IUPAC NameN-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)NC[C@H](NC(=O)c2cc(-c3ccccc3)ccn2)C(=O)NC(CC(C)C)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C38H47BN4O5/c1-23(2)18-33(39-47-32-21-28-20-31(37(28,4)5)38(32,6)48-39)43-36(46)30(22-41-34(44)26-14-12-24(3)13-15-26)42-35(45)29-19-27(16-17-40-29)25-10-8-7-9-11-25/h7-17,19,23,28,30-33H,18,20-22H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t28?,30-,31?,32?,33?,38-/m0/s1
InChIKeyLCDHHINAHWFAAC-VILCQDRTSA-N
XLogP5.38
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 11685616
N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
CID 11534634
N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 11621493
N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]-4-methylbenzamide
CID 68534131
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-6-phenylpyrimidine-4-carboxamide
CID 11548461
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
CID 59855895
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride
CID 162339661
(2S)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 10280293
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 59855874

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide (CID 143276743) is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide is Cc1ccc(C(=O)NC[C@H](NC(=O)c2cc(-c3ccccc3)ccn2)C(=O)NC(CC(C)C)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1.
What is the InChIKey of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide?
The InChIKey is LCDHHINAHWFAAC-VILCQDRTSA-N. The full InChI is InChI=1S/C38H47BN4O5/c1-23(2)18-33(39-47-32-21-28-20-31(37(28,4)5)38(32,6)48-39)43-36(46)30(22-41-34(44)26-14-12-24(3)13-15-26)42-35(45)29-19-27(16-17-40-29)25-10-8-7-9-11-25/h7-17,19,23,28,30-33H,18,20-22H2,1-6H3,(H,41,44)(H,42,45)(H,43,46)/t28?,30-,31?,32?,33?,38-/m0/s1.
What are the key properties of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide?
N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide has a molecular weight of 650.63 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[3-methyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-phenylpyridine-2-carboxamide is sourced from PubChem (CID 143276743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).