(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

C43H59BN4O7 — CID 10234153

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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
SMILESCOc1cc(C[C@@H](Nc2cccc(-c3ccccn3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C43H59BN4O7/c1-25(2)18-37(44-54-36-24-29-23-35(42(29,5)6)43(36,7)55-44)47-41(50)38(26(3)4)48-40(49)32(19-27-20-33(51-8)39(53-10)34(21-27)52-9)46-30-15-13-14-28(22-30)31-16-11-12-17-45-31/h11-17,20-22,25-26,29,32,35-38,46H,18-19,23-24H2,1-10H3,(H,47,50)(H,48,49)/t29-,32+,35-,36+,37-,38-,43-/m0/s1
InChIKeyHKUJGMPKPYHEMV-FIIXAQCASA-N
MW754.78 g/mol
LogP6.74
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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 10234153) has the molecular formula C43H59BN4O7 and a molecular weight of 754.78 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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
PubChem CID10234153
Molecular FormulaC43H59BN4O7
Molecular Weight754.78 g/mol
Exact Mass754.45
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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
SMILESCOc1cc(C[C@@H](Nc2cccc(-c3ccccn3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C43H59BN4O7/c1-25(2)18-37(44-54-36-24-29-23-35(42(29,5)6)43(36,7)55-44)47-41(50)38(26(3)4)48-40(49)32(19-27-20-33(51-8)39(53-10)34(21-27)52-9)46-30-15-13-14-28(22-30)31-16-11-12-17-45-31/h11-17,20-22,25-26,29,32,35-38,46H,18-19,23-24H2,1-10H3,(H,47,50)(H,48,49)/t29-,32+,35-,36+,37-,38-,43-/m0/s1
InChIKeyHKUJGMPKPYHEMV-FIIXAQCASA-N
XLogP6.74
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide (CID 10234153) 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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide is COc1cc(C[C@@H](Nc2cccc(-c3ccccn3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)cc(OC)c1OC.
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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide?
The InChIKey is HKUJGMPKPYHEMV-FIIXAQCASA-N. The full InChI is InChI=1S/C43H59BN4O7/c1-25(2)18-37(44-54-36-24-29-23-35(42(29,5)6)43(36,7)55-44)47-41(50)38(26(3)4)48-40(49)32(19-27-20-33(51-8)39(53-10)34(21-27)52-9)46-30-15-13-14-28(22-30)31-16-11-12-17-45-31/h11-17,20-22,25-26,29,32,35-38,46H,18-19,23-24H2,1-10H3,(H,47,50)(H,48,49)/t29-,32+,35-,36+,37-,38-,43-/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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 754.78 g/mol, XLogP of 6.74, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 10234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).