CID 163752877

C140H196B8N20O13 — CID 163752877

IUPAC—

SMILESC.CC(C)(C)OC(=O)N1CCC2(CC2C(=O)O)CC1(C)C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C(=O)OC(C)(C)C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCNC(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.[B]B([B])B([B])B([B])[B]

InChIInChI=1S/C37H51N5O4.C33H45N5O2.C32H43N5O2.C22H28N4O.C15H25NO4.CH4.B8/c1-8-27(43)12-10-9-11-13-30(32-38-22-31(40-32)26-16-17-29-25(20-26)15-14-24(2)39-29)41-33(44)28-21-37(28)18-19-42(36(6,7)23-37)34(45)46-35(3,4)5;1-6-25(39)10-8-7-9-11-28(37-31(40)26-19-33(26)16-17-38(5)32(3,4)21-33)30-34-20-29(36-30)24-14-15-27-23(18-24)13-12-22(2)35-27;1-5-24(38)9-7-6-8-10-27(37-30(39)25-18-32(25)15-16-34-31(3,4)20-32)29-33-19-28(36-29)23-13-14-26-22(17-23)12-11-21(2)35-26;1-3-18(27)7-5-4-6-8-19(23)22-24-14-21(26-22)17-11-12-20-16(13-17)10-9-15(2)25-20;1-13(2,3)20-12(19)16-7-6-15(9-14(16,4)5)8-10(15)11(17)18;;1-6(2)8(5)7(3)4/h14-17,20,22,28,30H,8-13,18-19,21,23H2,1-7H3,(H,38,40)(H,41,44);12-15,18,20,26,28H,6-11,16-17,19,21H2,1-5H3,(H,34,36)(H,37,40);11-14,17,19,25,27,34H,5-10,15-16,18,20H2,1-4H3,(H,33,36)(H,37,39);9-14,19H,3-8,23H2,1-2H3,(H,24,26);10H,6-9H2,1-5H3,(H,17,18);1H4;/t28?,30-,37?;26?,28-,33?;25?,27-,32?;19-;;;/m0000.../s1

InChIKeyPVZYTXQHVFVZEB-PAUNYEOXSA-N

MW2453.73 g/mol

LogP25.89

Rot. Bonds45

About CID 163752877

CID 163752877 (PubChem CID 163752877) has the molecular formula C140H196B8N20O13 and a molecular weight of 2453.73 g/mol.

Molecular Properties

Compound Name	CID 163752877
PubChem CID	163752877
Molecular Formula	C140H196B8N20O13
Molecular Weight	2453.73 g/mol
Exact Mass	2453.60
IUPAC Name	—
SMILES	C.CC(C)(C)OC(=O)N1CCC2(CC2C(=O)O)CC1(C)C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C(=O)OC(C)(C)C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCNC(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.[B]B([B])B([B])B([B])[B]
InChI	InChI=1S/C37H51N5O4.C33H45N5O2.C32H43N5O2.C22H28N4O.C15H25NO4.CH4.B8/c1-8-27(43)12-10-9-11-13-30(32-38-22-31(40-32)26-16-17-29-25(20-26)15-14-24(2)39-29)41-33(44)28-21-37(28)18-19-42(36(6,7)23-37)34(45)46-35(3,4)5;1-6-25(39)10-8-7-9-11-28(37-31(40)26-19-33(26)16-17-38(5)32(3,4)21-33)30-34-20-29(36-30)24-14-15-27-23(18-24)13-12-22(2)35-27;1-5-24(38)9-7-6-8-10-27(37-30(39)25-18-32(25)15-16-34-31(3,4)20-32)29-33-19-28(36-29)23-13-14-26-22(17-23)12-11-21(2)35-26;1-3-18(27)7-5-4-6-8-19(23)22-24-14-21(26-22)17-11-12-20-16(13-17)10-9-15(2)25-20;1-13(2,3)20-12(19)16-7-6-15(9-14(16,4)5)8-10(15)11(17)18;;1-6(2)8(5)7(3)4/h14-17,20,22,28,30H,8-13,18-19,21,23H2,1-7H3,(H,38,40)(H,41,44);12-15,18,20,26,28H,6-11,16-17,19,21H2,1-5H3,(H,34,36)(H,37,40);11-14,17,19,25,27,34H,5-10,15-16,18,20H2,1-4H3,(H,33,36)(H,37,39);9-14,19H,3-8,23H2,1-2H3,(H,24,26);10H,6-9H2,1-5H3,(H,17,18);1H4;/t28?,30-,37?;26?,28-,33?;25?,27-,32?;19-;;;/m0000.../s1
InChIKey	PVZYTXQHVFVZEB-PAUNYEOXSA-N
XLogP	25.89
TPSA	459.53 Å²
H-Bond Donors	10
H-Bond Acceptors	23
Rotatable Bonds	45
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.73
LogP ≤ 5	25.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163752877?

The IUPAC name of CID 163752877 (CID 163752877) is not available.

What is the SMILES notation for CID 163752877?

The canonical SMILES for CID 163752877 is C.CC(C)(C)OC(=O)N1CCC2(CC2C(=O)O)CC1(C)C.CCC(=O)CCCCC[C@H](N)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C(=O)OC(C)(C)C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCN(C)C(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.CCC(=O)CCCCC[C@H](NC(=O)C1CC12CCNC(C)(C)C2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.[B]B([B])B([B])B([B])[B].

What is the InChIKey of CID 163752877?

The InChIKey is PVZYTXQHVFVZEB-PAUNYEOXSA-N. The full InChI is InChI=1S/C37H51N5O4.C33H45N5O2.C32H43N5O2.C22H28N4O.C15H25NO4.CH4.B8/c1-8-27(43)12-10-9-11-13-30(32-38-22-31(40-32)26-16-17-29-25(20-26)15-14-24(2)39-29)41-33(44)28-21-37(28)18-19-42(36(6,7)23-37)34(45)46-35(3,4)5;1-6-25(39)10-8-7-9-11-28(37-31(40)26-19-33(26)16-17-38(5)32(3,4)21-33)30-34-20-29(36-30)24-14-15-27-23(18-24)13-12-22(2)35-27;1-5-24(38)9-7-6-8-10-27(37-30(39)25-18-32(25)15-16-34-31(3,4)20-32)29-33-19-28(36-29)23-13-14-26-22(17-23)12-11-21(2)35-26;1-3-18(27)7-5-4-6-8-19(23)22-24-14-21(26-22)17-11-12-20-16(13-17)10-9-15(2)25-20;1-13(2,3)20-12(19)16-7-6-15(9-14(16,4)5)8-10(15)11(17)18;;1-6(2)8(5)7(3)4/h14-17,20,22,28,30H,8-13,18-19,21,23H2,1-7H3,(H,38,40)(H,41,44);12-15,18,20,26,28H,6-11,16-17,19,21H2,1-5H3,(H,34,36)(H,37,40);11-14,17,19,25,27,34H,5-10,15-16,18,20H2,1-4H3,(H,33,36)(H,37,39);9-14,19H,3-8,23H2,1-2H3,(H,24,26);10H,6-9H2,1-5H3,(H,17,18);1H4;/t28?,30-,37?;26?,28-,33?;25?,27-,32?;19-;;;/m0000.../s1.

What are the key properties of CID 163752877?

CID 163752877 has a molecular weight of 2453.73 g/mol, XLogP of 25.89, 45 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163752877 is sourced from PubChem (CID 163752877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).