(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

C48H60BN3O5 — CID 10305973

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1cccc(-c2ccccc2)c1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C48H60BN3O5/c1-31(2)25-43(49-56-42-29-37-28-41(47(37,5)6)48(42,7)57-49)51-46(54)44(32(3)4)52-45(53)40(50-38-20-14-19-36(27-38)35-17-12-9-13-18-35)26-33-21-23-39(24-22-33)55-30-34-15-10-8-11-16-34/h8-24,27,31-32,37,40-44,50H,25-26,28-30H2,1-7H3,(H,51,54)(H,52,53)/t37-,40-,41-,42+,43-,44-,48-/m0/s1
InChIKeySTFNYYMZCIIMGS-UWILOXQKSA-N
MW769.84 g/mol
LogP8.90
Rot. Bonds16

About (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

(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 (PubChem CID 10305973) has the molecular formula C48H60BN3O5 and a molecular weight of 769.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10305973
Molecular FormulaC48H60BN3O5
Molecular Weight769.84 g/mol
Exact Mass769.46
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1cccc(-c2ccccc2)c1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C48H60BN3O5/c1-31(2)25-43(49-56-42-29-37-28-41(47(37,5)6)48(42,7)57-49)51-46(54)44(32(3)4)52-45(53)40(50-38-20-14-19-36(27-38)35-17-12-9-13-18-35)26-33-21-23-39(24-22-33)55-30-34-15-10-8-11-16-34/h8-24,27,31-32,37,40-44,50H,25-26,28-30H2,1-7H3,(H,51,54)(H,52,53)/t37-,40-,41-,42+,43-,44-,48-/m0/s1
InChIKeySTFNYYMZCIIMGS-UWILOXQKSA-N
XLogP8.90
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
CID 10234153
(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-[[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-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
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-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide
CID 67492418
(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
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)-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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1cccc(-c2ccccc2)c1)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is STFNYYMZCIIMGS-UWILOXQKSA-N. The full InChI is InChI=1S/C48H60BN3O5/c1-31(2)25-43(49-56-42-29-37-28-41(47(37,5)6)48(42,7)57-49)51-46(54)44(32(3)4)52-45(53)40(50-38-20-14-19-36(27-38)35-17-12-9-13-18-35)26-33-21-23-39(24-22-33)55-30-34-15-10-8-11-16-34/h8-24,27,31-32,37,40-44,50H,25-26,28-30H2,1-7H3,(H,51,54)(H,52,53)/t37-,40-,41-,42+,43-,44-,48-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 769.84 g/mol, XLogP of 8.90, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10305973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).