CID 162126522

C145H216B19K2N26O24P2S2 — CID 162126522

About CID 162126522

CID 162126522 (PubChem CID 162126522) has the molecular formula C145H216B19K2N26O24P2S2 and a molecular weight of 3117.19 g/mol.

Molecular Properties

• Compound Name: CID 162126522
• PubChem CID: 162126522
• Molecular Formula: C145H216B19K2N26O24P2S2
• Molecular Weight: 3117.19 g/mol
• Exact Mass: 3118.64
• IUPAC Name: —
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1[C@H](C)CCN1C(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](CCCCN)C(=O)O.CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](CCCCN)C(=O)O.[B]B([B])[P-]B(B([B])[B])B([B])[B].[B][B]B([P-]B([B])[B])B([B])[B].[K+].[K+]
• InChI: InChI=1S/C73H109N13O12S.C72H107N13O12S.B10P.B9P.2K/c1-45(2)65(69(94)83-59(30-36-99-4)63(90)42-51(39-53-44-81-57-23-9-8-21-55(53)57)68(93)82-58(24-12-15-33-76)62(89)41-50(72(97)98)19-10-13-31-74)85-70(95)66-46(3)29-35-86(66)71(96)52(37-48-25-27-54(87)28-26-48)43-64(91)60(38-47-17-6-5-7-18-47)84-67(92)49(20-16-34-80-73(78)79)40-61(88)56(77)22-11-14-32-75;1-45(2)65(84-68(93)50(37-47-26-28-53(86)29-27-47)42-64(90)59(38-46-17-5-4-6-18-46)83-66(91)48(20-15-34-79-72(77)78)40-61(87)55(76)22-10-13-32-74)70(95)85-35-16-25-60(85)69(94)82-58(30-36-98-3)63(89)43-51(39-52-44-80-56-23-8-7-21-54(52)56)67(92)81-57(24-11-14-33-75)62(88)41-49(71(96)97)19-9-12-31-73;1-7(2)10(8(3)4)11-9(5)6;1-6-9(7(2)3)10-8(4)5;;/h5-9,17-18,21,23,25-28,44-46,49-52,56,58-60,65-66,81,87H,10-16,19-20,22,24,29-43,74-77H2,1-4H3,(H,82,93)(H,83,94)(H,84,92)(H,85,95)(H,97,98)(H4,78,79,80);4-8,17-18,21,23,26-29,44-45,48-51,55,57-60,65,80,86H,9-16,19-20,22,24-25,30-43,73-76H2,1-3H3,(H,81,92)(H,82,94)(H,83,91)(H,84,93)(H,96,97)(H4,77,78,79);;;;/q;;2*-1;2*+1/t46-,49-,50+,51-,52-,56-,58+,59+,60+,65+,66+;48-,49+,50-,51-,55-,57+,58+,59+,60+,65+;;;;/m11..../s1
• InChIKey: JECFFZBEKCPDJE-OEQUQSBJSA-N
• XLogP: -2.47
• TPSA: 893.58 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 34
• Rotatable Bonds: 104
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3117.19
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of CID 162126522?

The IUPAC name of CID 162126522 (CID 162126522) is not available.

What is the SMILES notation for CID 162126522?

The canonical SMILES for CID 162126522 is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1[C@H](C)CCN1C(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](CCCCN)C(=O)O.CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccc(O)cc1)C(C)C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](CCCCN)C(=O)O.[B]B([B])[P-]B(B([B])[B])B([B])[B].[B][B]B([P-]B([B])[B])B([B])[B].[K+].[K+].

What is the InChIKey of CID 162126522?

The InChIKey is JECFFZBEKCPDJE-OEQUQSBJSA-N. The full InChI is InChI=1S/C73H109N13O12S.C72H107N13O12S.B10P.B9P.2K/c1-45(2)65(69(94)83-59(30-36-99-4)63(90)42-51(39-53-44-81-57-23-9-8-21-55(53)57)68(93)82-58(24-12-15-33-76)62(89)41-50(72(97)98)19-10-13-31-74)85-70(95)66-46(3)29-35-86(66)71(96)52(37-48-25-27-54(87)28-26-48)43-64(91)60(38-47-17-6-5-7-18-47)84-67(92)49(20-16-34-80-73(78)79)40-61(88)56(77)22-11-14-32-75;1-45(2)65(84-68(93)50(37-47-26-28-53(86)29-27-47)42-64(90)59(38-46-17-5-4-6-18-46)83-66(91)48(20-15-34-79-72(77)78)40-61(87)55(76)22-10-13-32-74)70(95)85-35-16-25-60(85)69(94)82-58(30-36-98-3)63(89)43-51(39-52-44-80-56-23-8-7-21-54(52)56)67(92)81-57(24-11-14-33-75)62(88)41-49(71(96)97)19-9-12-31-73;1-7(2)10(8(3)4)11-9(5)6;1-6-9(7(2)3)10-8(4)5;;/h5-9,17-18,21,23,25-28,44-46,49-52,56,58-60,65-66,81,87H,10-16,19-20,22,24,29-43,74-77H2,1-4H3,(H,82,93)(H,83,94)(H,84,92)(H,85,95)(H,97,98)(H4,78,79,80);4-8,17-18,21,23,26-29,44-45,48-51,55,57-60,65,80,86H,9-16,19-20,22,24-25,30-43,73-76H2,1-3H3,(H,81,92)(H,82,94)(H,83,91)(H,84,93)(H,96,97)(H4,77,78,79);;;;/q;;2*-1;2*+1/t46-,49-,50+,51-,52-,56-,58+,59+,60+,65+,66+;48-,49+,50-,51-,55-,57+,58+,59+,60+,65+;;;;/m11..../s1.

What are the key properties of CID 162126522?

CID 162126522 has a molecular weight of 3117.19 g/mol, XLogP of -2.47, 104 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162126522 is sourced from PubChem (CID 162126522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).