(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide

C29H40BN5O4 — CID 153052981

IUPAC(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnccn1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C29H40BN5O4/c1-18(2)13-24(30-38-23-16-20-15-22(28(20,3)4)29(23,5)39-30)34-27(37)33-21(14-19-9-7-6-8-10-19)26(36)35-25-17-31-11-12-32-25/h6-12,17-18,20-24H,13-16H2,1-5H3,(H,32,35,36)(H2,33,34,37)/t20-,21+,22-,23?,24+,29-/m1/s1
InChIKeyVHXWHKNHYWBLPN-RCGNMBLLSA-N
MW533.48 g/mol
LogP4.01
Rot. Bonds9

About (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide

(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide (PubChem CID 153052981) has the molecular formula C29H40BN5O4 and a molecular weight of 533.48 g/mol. Its IUPAC name is (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide
PubChem CID153052981
Molecular FormulaC29H40BN5O4
Molecular Weight533.48 g/mol
Exact Mass533.32
IUPAC Name(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnccn1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C29H40BN5O4/c1-18(2)13-24(30-38-23-16-20-15-22(28(20,3)4)29(23,5)39-30)34-27(37)33-21(14-19-9-7-6-8-10-19)26(36)35-25-17-31-11-12-32-25/h6-12,17-18,20-24H,13-16H2,1-5H3,(H,32,35,36)(H2,33,34,37)/t20-,21+,22-,23?,24+,29-/m1/s1
InChIKeyVHXWHKNHYWBLPN-RCGNMBLLSA-N
XLogP4.01
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-(3-phenylmethoxyphenyl)propanamide
CID 145293983
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
(2S)-2-amino-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-phenylpropanamide
CID 53354421
N-[(2S)-7-methyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-2-yl]pyrazine-2-carboxamide
CID 159222418
(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
(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-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-phenylpropanamide
CID 10187852
2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide
CID 158608148
(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
(1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,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]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 44815380
benzyl N-[(2S)-3-(3,5-difluorophenyl)-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]carbamate
CID 53362308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide?
The IUPAC name of (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide (CID 153052981) is (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide is CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnccn1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.
What is the InChIKey of (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide?
The InChIKey is VHXWHKNHYWBLPN-RCGNMBLLSA-N. The full InChI is InChI=1S/C29H40BN5O4/c1-18(2)13-24(30-38-23-16-20-15-22(28(20,3)4)29(23,5)39-30)34-27(37)33-21(14-19-9-7-6-8-10-19)26(36)35-25-17-31-11-12-32-25/h6-12,17-18,20-24H,13-16H2,1-5H3,(H,32,35,36)(H2,33,34,37)/t20-,21+,22-,23?,24+,29-/m1/s1.
What are the key properties of (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide?
(2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide has a molecular weight of 533.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(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]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide is sourced from PubChem (CID 153052981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).