(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

C30H41BN2O4S — CID 10280293

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccsc1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H41BN2O4S/c1-19(2)13-26(31-36-25-17-22-16-24(29(22,3)4)30(25,5)37-31)33-28(35)23(14-20-9-7-6-8-10-20)32-27(34)15-21-11-12-38-18-21/h6-12,18-19,22-26H,13-17H2,1-5H3,(H,32,34)(H,33,35)/t22-,23+,24-,25-,26+,30+/m1/s1
InChIKeyQVBOTQAKURLTRL-GJYYSVMYSA-N
MW536.55 g/mol
LogP4.82
Rot. Bonds10

About (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

(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 (PubChem CID 10280293) has the molecular formula C30H41BN2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10280293
Molecular FormulaC30H41BN2O4S
Molecular Weight536.55 g/mol
Exact Mass536.29
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccsc1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H41BN2O4S/c1-19(2)13-26(31-36-25-17-22-16-24(29(22,3)4)30(25,5)37-31)33-28(35)23(14-20-9-7-6-8-10-20)32-27(34)15-21-11-12-38-18-21/h6-12,18-19,22-26H,13-17H2,1-5H3,(H,32,34)(H,33,35)/t22-,23+,24-,25-,26+,30+/m1/s1
InChIKeyQVBOTQAKURLTRL-GJYYSVMYSA-N
XLogP4.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
(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)-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-[[(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
(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
(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-[[(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
(2S)-3-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanamide
CID 10305973
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccsc1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is QVBOTQAKURLTRL-GJYYSVMYSA-N. The full InChI is InChI=1S/C30H41BN2O4S/c1-19(2)13-26(31-36-25-17-22-16-24(29(22,3)4)30(25,5)37-31)33-28(35)23(14-20-9-7-6-8-10-20)32-27(34)15-21-11-12-38-18-21/h6-12,18-19,22-26H,13-17H2,1-5H3,(H,32,34)(H,33,35)/t22-,23+,24-,25-,26+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10280293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).