(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide

C22H37BN4O3 — CID 163991291

IUPAC(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide
SMILESCC(C)CC[C@H](NC(=O)[C@@H](N)Cn1cccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H37BN4O3/c1-14(2)7-8-19(26-20(28)16(24)13-27-10-6-9-25-27)23-29-18-12-15-11-17(21(15,3)4)22(18,5)30-23/h6,9-10,14-19H,7-8,11-13,24H2,1-5H3,(H,26,28)/t15-,16-,17-,18+,19-,22-/m0/s1
InChIKeyUAVHBBDVGWNWEG-BTWKCTJFSA-N
MW416.38 g/mol
LogP2.40
Rot. Bonds8

About (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide

(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide (PubChem CID 163991291) has the molecular formula C22H37BN4O3 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide
PubChem CID163991291
Molecular FormulaC22H37BN4O3
Molecular Weight416.38 g/mol
Exact Mass416.30
IUPAC Name(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide
SMILESCC(C)CC[C@H](NC(=O)[C@@H](N)Cn1cccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H37BN4O3/c1-14(2)7-8-19(26-20(28)16(24)13-27-10-6-9-25-27)23-29-18-12-15-11-17(21(15,3)4)22(18,5)30-23/h6,9-10,14-19H,7-8,11-13,24H2,1-5H3,(H,26,28)/t15-,16-,17-,18+,19-,22-/m0/s1
InChIKeyUAVHBBDVGWNWEG-BTWKCTJFSA-N
XLogP2.40
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide with MolForge

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-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]butanamide
CID 59855902
(2S)-2-amino-3-(3,5-difluorophenyl)-N-[(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]propanamide
CID 53362309
ethyl (7S)-7-amino-8-[[(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]-4,8-dioxooctanoate
CID 58301998
2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride
CID 174052364
(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 177297146
2-amino-3-cyclopropyloxy-N-[4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 174051303
2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079
(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
(3R)-3-hydroxy-N-[(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]butanamide
CID 70323395
benzyl (3S,4R)-4-hydroxy-3-[[(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]carbamoyl]pentanoate
CID 58301689
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]pyridine-3-carboxamide
CID 59855862
(2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride
CID 162339323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide (CID 163991291) is (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide is CC(C)CC[C@H](NC(=O)[C@@H](N)Cn1cccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide?
The InChIKey is UAVHBBDVGWNWEG-BTWKCTJFSA-N. The full InChI is InChI=1S/C22H37BN4O3/c1-14(2)7-8-19(26-20(28)16(24)13-27-10-6-9-25-27)23-29-18-12-15-11-17(21(15,3)4)22(18,5)30-23/h6,9-10,14-19H,7-8,11-13,24H2,1-5H3,(H,26,28)/t15-,16-,17-,18+,19-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide?
(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide has a molecular weight of 416.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 163991291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).