CID 158132088

C43H44B2N4O9 — CID 158132088

IUPAC—
SMILES[B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C29H32BN3O6.C14H12BNO3/c1-2-8-23(26(35)28(37)31-17-25(34)39-18-19-9-4-3-5-10-19)32-27(36)24(33-29(30)38)16-20-13-14-21-11-6-7-12-22(21)15-20;15-14(19)16-12(13(17)18)8-9-5-6-10-3-1-2-4-11(10)7-9/h3-7,9-15,23-24,26,35H,2,8,16-18H2,1H3,(H,31,37)(H,32,36)(H,33,38);1-7,12H,8H2,(H,16,19)(H,17,18)/t23?,24-,26?;12-/m00/s1
InChIKeyKAKWOGUTEZREQE-NHOYGFLJSA-N
MW782.47 g/mol
LogP3.85
Rot. Bonds17

About CID 158132088

CID 158132088 (PubChem CID 158132088) has the molecular formula C43H44B2N4O9 and a molecular weight of 782.47 g/mol.

Molecular Properties

Compound NameCID 158132088
PubChem CID158132088
Molecular FormulaC43H44B2N4O9
Molecular Weight782.47 g/mol
Exact Mass782.33
IUPAC Name—
SMILES[B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C29H32BN3O6.C14H12BNO3/c1-2-8-23(26(35)28(37)31-17-25(34)39-18-19-9-4-3-5-10-19)32-27(36)24(33-29(30)38)16-20-13-14-21-11-6-7-12-22(21)15-20;15-14(19)16-12(13(17)18)8-9-5-6-10-3-1-2-4-11(10)7-9/h3-7,9-15,23-24,26,35H,2,8,16-18H2,1H3,(H,31,37)(H,32,36)(H,33,38);1-7,12H,8H2,(H,16,19)(H,17,18)/t23?,24-,26?;12-/m00/s1
InChIKeyKAKWOGUTEZREQE-NHOYGFLJSA-N
XLogP3.85
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.47
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 161212034
CID 161212034
CID 159961428
CID 159961428
CID 157375584
CID 157375584
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 139381177
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143

Frequently Asked Questions

What is the IUPAC name of CID 158132088?
The IUPAC name of CID 158132088 (CID 158132088) is not available.
What is the SMILES notation for CID 158132088?
The canonical SMILES for CID 158132088 is [B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of CID 158132088?
The InChIKey is KAKWOGUTEZREQE-NHOYGFLJSA-N. The full InChI is InChI=1S/C29H32BN3O6.C14H12BNO3/c1-2-8-23(26(35)28(37)31-17-25(34)39-18-19-9-4-3-5-10-19)32-27(36)24(33-29(30)38)16-20-13-14-21-11-6-7-12-22(21)15-20;15-14(19)16-12(13(17)18)8-9-5-6-10-3-1-2-4-11(10)7-9/h3-7,9-15,23-24,26,35H,2,8,16-18H2,1H3,(H,31,37)(H,32,36)(H,33,38);1-7,12H,8H2,(H,16,19)(H,17,18)/t23?,24-,26?;12-/m00/s1.
What are the key properties of CID 158132088?
CID 158132088 has a molecular weight of 782.47 g/mol, XLogP of 3.85, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158132088 is sourced from PubChem (CID 158132088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).