benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate

C35H39BN4O6 — CID 147360504

IUPACbenzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4CCC(=O)OCc3ccccc3)cc2N=C(N)C1
InChIInChI=1S/C35H39BN4O6/c1-3-16-40(17-4-2)35(43)26-18-24-10-11-25(19-30(24)39-32(37)20-26)34(42)38-27-12-13-28-29(21-27)36(44)46-31(28)14-15-33(41)45-22-23-8-6-5-7-9-23/h5-13,18-19,21,31,44H,3-4,14-17,20,22H2,1-2H3,(H2,37,39)(H,38,42)
InChIKeyDHDXIAMUIZKMTN-UHFFFAOYSA-N
MW622.53 g/mol
LogP4.65
Rot. Bonds12

About benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate

benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate (PubChem CID 147360504) has the molecular formula C35H39BN4O6 and a molecular weight of 622.53 g/mol. Its IUPAC name is benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
PubChem CID147360504
Molecular FormulaC35H39BN4O6
Molecular Weight622.53 g/mol
Exact Mass622.30
IUPAC Namebenzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4CCC(=O)OCc3ccccc3)cc2N=C(N)C1
InChIInChI=1S/C35H39BN4O6/c1-3-16-40(17-4-2)35(43)26-18-24-10-11-25(19-30(24)39-32(37)20-26)34(42)38-27-12-13-28-29(21-27)36(44)46-31(28)14-15-33(41)45-22-23-8-6-5-7-9-23/h5-13,18-19,21,31,44H,3-4,14-17,20,22H2,1-2H3,(H2,37,39)(H,38,42)
InChIKeyDHDXIAMUIZKMTN-UHFFFAOYSA-N
XLogP4.65
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The IUPAC name of benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate (CID 147360504) is benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate.
What is the SMILES notation for benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The canonical SMILES for benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4CCC(=O)OCc3ccccc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The InChIKey is DHDXIAMUIZKMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BN4O6/c1-3-16-40(17-4-2)35(43)26-18-24-10-11-25(19-30(24)39-32(37)20-26)34(42)38-27-12-13-28-29(21-27)36(44)46-31(28)14-15-33(41)45-22-23-8-6-5-7-9-23/h5-13,18-19,21,31,44H,3-4,14-17,20,22H2,1-2H3,(H2,37,39)(H,38,42).
What are the key properties of benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate has a molecular weight of 622.53 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]propanoate is sourced from PubChem (CID 147360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).