CID 78210004

C80H109F2N13O12S2Ti — CID 78210004

IUPAC—

SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2nnc3c2CCCCCC3OCCCCCC[C]2[CH][CH][CH][CH]2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.C[C]1[C](C)[C](C)[C](C)[C]1C.F[Ti]F

InChIInChI=1S/C70H94N13O12S2.C10H15.2FH.Ti/c1-44(85)56(41-84)77-69(93)58-43-97-96-42-57(78-65(89)53(36-47-25-9-5-10-26-47)73-61(87)40-83-59-32-13-7-14-33-60(63(59)81-82-83)95-35-21-4-3-8-22-46-23-15-16-24-46)68(92)75-54(37-48-27-11-6-12-28-48)66(90)76-55(38-49-39-72-51-30-18-17-29-50(49)51)67(91)74-52(31-19-20-34-71)64(88)80-62(45(2)86)70(94)79-58;1-6-7(2)9(4)10(5)8(6)3;;;/h5-6,9-12,15-18,23-30,39,44-45,52-58,60,62,72,84-86H,3-4,7-8,13-14,19-22,31-38,40-43,71H2,1-2H3,(H,73,87)(H,74,91)(H,75,92)(H,76,90)(H,77,93)(H,78,89)(H,79,94)(H,80,88);1-5H3;2*1H;/q;;;;+2/p-2/t44-,45-,52+,53+,54+,55-,56-,57+,58+,60?,62+;;;;/m1..../s1

InChIKeyFAIOXVQFBTVXQX-WGJHGSHHSA-L

MW1594.83 g/mol

LogP6.98

Rot. Bonds28

About CID 78210004

CID 78210004 (PubChem CID 78210004) has the molecular formula C80H109F2N13O12S2Ti and a molecular weight of 1594.83 g/mol.

Molecular Properties

Compound Name	CID 78210004
PubChem CID	78210004
Molecular Formula	C80H109F2N13O12S2Ti
Molecular Weight	1594.83 g/mol
Exact Mass	1593.72
IUPAC Name	—
SMILES	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2nnc3c2CCCCCC3OCCCCCC[C]2[CH][CH][CH][CH]2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.C[C]1[C](C)[C](C)[C](C)[C]1C.F[Ti]F
InChI	InChI=1S/C70H94N13O12S2.C10H15.2FH.Ti/c1-44(85)56(41-84)77-69(93)58-43-97-96-42-57(78-65(89)53(36-47-25-9-5-10-26-47)73-61(87)40-83-59-32-13-7-14-33-60(63(59)81-82-83)95-35-21-4-3-8-22-46-23-15-16-24-46)68(92)75-54(37-48-27-11-6-12-28-48)66(90)76-55(38-49-39-72-51-30-18-17-29-50(49)51)67(91)74-52(31-19-20-34-71)64(88)80-62(45(2)86)70(94)79-58;1-6-7(2)9(4)10(5)8(6)3;;;/h5-6,9-12,15-18,23-30,39,44-45,52-58,60,62,72,84-86H,3-4,7-8,13-14,19-22,31-38,40-43,71H2,1-2H3,(H,73,87)(H,74,91)(H,75,92)(H,76,90)(H,77,93)(H,78,89)(H,79,94)(H,80,88);1-5H3;2*1H;/q;;;;+2/p-2/t44-,45-,52+,53+,54+,55-,56-,57+,58+,60?,62+;;;;/m1..../s1
InChIKey	FAIOXVQFBTVXQX-WGJHGSHHSA-L
XLogP	6.98
TPSA	375.24 Å²
H-Bond Donors	13
H-Bond Acceptors	18
Rotatable Bonds	28
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.83
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 78210004?

The IUPAC name of CID 78210004 (CID 78210004) is not available.

What is the SMILES notation for CID 78210004?

The canonical SMILES for CID 78210004 is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2nnc3c2CCCCCC3OCCCCCC[C]2[CH][CH][CH][CH]2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.C[C]1[C](C)[C](C)[C](C)[C]1C.F[Ti]F.

What is the InChIKey of CID 78210004?

The InChIKey is FAIOXVQFBTVXQX-WGJHGSHHSA-L. The full InChI is InChI=1S/C70H94N13O12S2.C10H15.2FH.Ti/c1-44(85)56(41-84)77-69(93)58-43-97-96-42-57(78-65(89)53(36-47-25-9-5-10-26-47)73-61(87)40-83-59-32-13-7-14-33-60(63(59)81-82-83)95-35-21-4-3-8-22-46-23-15-16-24-46)68(92)75-54(37-48-27-11-6-12-28-48)66(90)76-55(38-49-39-72-51-30-18-17-29-50(49)51)67(91)74-52(31-19-20-34-71)64(88)80-62(45(2)86)70(94)79-58;1-6-7(2)9(4)10(5)8(6)3;;;/h5-6,9-12,15-18,23-30,39,44-45,52-58,60,62,72,84-86H,3-4,7-8,13-14,19-22,31-38,40-43,71H2,1-2H3,(H,73,87)(H,74,91)(H,75,92)(H,76,90)(H,77,93)(H,78,89)(H,79,94)(H,80,88);1-5H3;2*1H;/q;;;;+2/p-2/t44-,45-,52+,53+,54+,55-,56-,57+,58+,60?,62+;;;;/m1..../s1.

What are the key properties of CID 78210004?

CID 78210004 has a molecular weight of 1594.83 g/mol, XLogP of 6.98, 28 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 78210004 is sourced from PubChem (CID 78210004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).