[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C32H42BN5O7 — CID 52946345

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(N(C)C)ccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C32H42BN5O7/c1-20(2)29(32(41)36-28(33(42)43)18-22-9-13-25(45-6)14-10-22)37-31(40)27(17-21-7-11-24(44-5)12-8-21)35-30(39)26-19-23(38(3)4)15-16-34-26/h7-16,19-20,27-29,42-43H,17-18H2,1-6H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,29-/m0/s1
InChIKeyDMPWOLOWXRDNBQ-AWCRTANDSA-N
MW619.53 g/mol
LogP1.39
Rot. Bonds15

About [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52946345) has the molecular formula C32H42BN5O7 and a molecular weight of 619.53 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52946345
Molecular FormulaC32H42BN5O7
Molecular Weight619.53 g/mol
Exact Mass619.32
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(N(C)C)ccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C32H42BN5O7/c1-20(2)29(32(41)36-28(33(42)43)18-22-9-13-25(45-6)14-10-22)37-31(40)27(17-21-7-11-24(44-5)12-8-21)35-30(39)26-19-23(38(3)4)15-16-34-26/h7-16,19-20,27-29,42-43H,17-18H2,1-6H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,29-/m0/s1
InChIKeyDMPWOLOWXRDNBQ-AWCRTANDSA-N
XLogP1.39
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.53
LogP ≤ 51.39
H-Bond Donors ≤ 55
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 [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52946345) is [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(N(C)C)ccn2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is DMPWOLOWXRDNBQ-AWCRTANDSA-N. The full InChI is InChI=1S/C32H42BN5O7/c1-20(2)29(32(41)36-28(33(42)43)18-22-9-13-25(45-6)14-10-22)37-31(40)27(17-21-7-11-24(44-5)12-8-21)35-30(39)26-19-23(38(3)4)15-16-34-26/h7-16,19-20,27-29,42-43H,17-18H2,1-6H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,29-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 619.53 g/mol, XLogP of 1.39, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-[[4-(dimethylamino)pyridine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).