(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

C38H48BN3O5 — CID 145293983

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-(3-phenylmethoxyphenyl)propanamide
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccc2)c1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C38H48BN3O5/c1-25(2)19-34(39-46-33-22-28-21-32(37(28,3)4)38(33,5)47-39)42-36(44)41-31(20-26-13-8-6-9-14-26)35(43)40-29-17-12-18-30(23-29)45-24-27-15-10-7-11-16-27/h6-18,23,25,28,31-34H,19-22,24H2,1-5H3,(H,40,43)(H2,41,42,44)/t28-,31+,32-,33?,34+,38-/m1/s1
InChIKeyZWSNWYFEXWXCMY-NGLRVZOVSA-N
MW637.63 g/mol
LogP6.80
Rot. Bonds12

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-(3-phenylmethoxyphenyl)propanamide

(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 (PubChem CID 145293983) has the molecular formula C38H48BN3O5 and a molecular weight of 637.63 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-(3-phenylmethoxyphenyl)propanamide.

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-(3-phenylmethoxyphenyl)propanamide
PubChem CID145293983
Molecular FormulaC38H48BN3O5
Molecular Weight637.63 g/mol
Exact Mass637.37
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-(3-phenylmethoxyphenyl)propanamide
SMILESCC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccc2)c1)B1OC2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C38H48BN3O5/c1-25(2)19-34(39-46-33-22-28-21-32(37(28,3)4)38(33,5)47-39)42-36(44)41-31(20-26-13-8-6-9-14-26)35(43)40-29-17-12-18-30(23-29)45-24-27-15-10-7-11-16-27/h6-18,23,25,28,31-34H,19-22,24H2,1-5H3,(H,40,43)(H2,41,42,44)/t28-,31+,32-,33?,34+,38-/m1/s1
InChIKeyZWSNWYFEXWXCMY-NGLRVZOVSA-N
XLogP6.80
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-phenylmethoxyphenyl)propanamide with MolForge

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Related Compounds

(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)-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)-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
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-[[(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-[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)-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
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
(2S)-4-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-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide
CID 10305965
(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

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-(3-phenylmethoxyphenyl)propanamide?
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-(3-phenylmethoxyphenyl)propanamide (CID 145293983) 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-(3-phenylmethoxyphenyl)propanamide.
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-(3-phenylmethoxyphenyl)propanamide?
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-(3-phenylmethoxyphenyl)propanamide is CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccc2)c1)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-(3-phenylmethoxyphenyl)propanamide?
The InChIKey is ZWSNWYFEXWXCMY-NGLRVZOVSA-N. The full InChI is InChI=1S/C38H48BN3O5/c1-25(2)19-34(39-46-33-22-28-21-32(37(28,3)4)38(33,5)47-39)42-36(44)41-31(20-26-13-8-6-9-14-26)35(43)40-29-17-12-18-30(23-29)45-24-27-15-10-7-11-16-27/h6-18,23,25,28,31-34H,19-22,24H2,1-5H3,(H,40,43)(H2,41,42,44)/t28-,31+,32-,33?,34+,38-/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-(3-phenylmethoxyphenyl)propanamide?
(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 has a molecular weight of 637.63 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 145293983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).