CID 158820757

C102H102BN25O6 — CID 158820757

IUPAC—
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)O)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H26BN7O2.C27H28N6O.C26H29N7O.C22H19N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-20(21-11-5-2-6-12-21)29-27-28-16-15-24(31-27)33-19-23(26(34)32-17-9-4-10-18-32)30-25(33)22-13-7-3-8-14-22;1-19(20-10-6-4-7-11-20)29-26-28-15-14-23(31-26)33-18-22(25(34)27-16-17-32(2)3)30-24(33)21-12-8-5-9-13-21;1-15(16-8-4-2-5-9-16)24-22-23-13-12-19(26-22)27-14-18(21(28)29)25-20(27)17-10-6-3-7-11-17/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-3,5-8,11-16,19-20H,4,9-10,17-18H2,1H3,(H,28,29,31);4-15,18-19H,16-17H2,1-3H3,(H,27,34)(H,28,29,31);2-15H,1H3,(H,28,29)(H,23,24,26)/t19-;20-;19-;15-/m0000/s1
InChIKeyYJGHKKFKTUXYFU-AIEJCEAFSA-N
MW1784.92 g/mol
LogP16.67
Rot. Bonds27

About CID 158820757

CID 158820757 (PubChem CID 158820757) has the molecular formula C102H102BN25O6 and a molecular weight of 1784.92 g/mol.

Molecular Properties

Compound NameCID 158820757
PubChem CID158820757
Molecular FormulaC102H102BN25O6
Molecular Weight1784.92 g/mol
Exact Mass1783.85
IUPAC Name—
SMILESC[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)O)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H26BN7O2.C27H28N6O.C26H29N7O.C22H19N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-20(21-11-5-2-6-12-21)29-27-28-16-15-24(31-27)33-19-23(26(34)32-17-9-4-10-18-32)30-25(33)22-13-7-3-8-14-22;1-19(20-10-6-4-7-11-20)29-26-28-15-14-23(31-26)33-18-22(25(34)27-16-17-32(2)3)30-24(33)21-12-8-5-9-13-21;1-15(16-8-4-2-5-9-16)24-22-23-13-12-19(26-22)27-14-18(21(28)29)25-20(27)17-10-6-3-7-11-17/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-3,5-8,11-16,19-20H,4,9-10,17-18H2,1H3,(H,28,29,31);4-15,18-19H,16-17H2,1-3H3,(H,27,34)(H,28,29,31);2-15H,1H3,(H,28,29)(H,23,24,26)/t19-;20-;19-;15-/m0000/s1
InChIKeyYJGHKKFKTUXYFU-AIEJCEAFSA-N
XLogP16.67
TPSA353.09 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.92
LogP ≤ 516.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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 CID 158820757?
The IUPAC name of CID 158820757 (CID 158820757) is not available.
What is the SMILES notation for CID 158820757?
The canonical SMILES for CID 158820757 is C[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2ccccc2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)O)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of CID 158820757?
The InChIKey is YJGHKKFKTUXYFU-AIEJCEAFSA-N. The full InChI is InChI=1S/C27H26BN7O2.C27H28N6O.C26H29N7O.C22H19N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-20(21-11-5-2-6-12-21)29-27-28-16-15-24(31-27)33-19-23(26(34)32-17-9-4-10-18-32)30-25(33)22-13-7-3-8-14-22;1-19(20-10-6-4-7-11-20)29-26-28-15-14-23(31-26)33-18-22(25(34)27-16-17-32(2)3)30-24(33)21-12-8-5-9-13-21;1-15(16-8-4-2-5-9-16)24-22-23-13-12-19(26-22)27-14-18(21(28)29)25-20(27)17-10-6-3-7-11-17/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-3,5-8,11-16,19-20H,4,9-10,17-18H2,1H3,(H,28,29,31);4-15,18-19H,16-17H2,1-3H3,(H,27,34)(H,28,29,31);2-15H,1H3,(H,28,29)(H,23,24,26)/t19-;20-;19-;15-/m0000/s1.
What are the key properties of CID 158820757?
CID 158820757 has a molecular weight of 1784.92 g/mol, XLogP of 16.67, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158820757 is sourced from PubChem (CID 158820757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).