CID 177257979

C73H110ClF9N12O12 — CID 177257979

IUPAC—

SMILESCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(F)(F)F)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C

InChIInChI=1S/C73H110ClF9N12O12/c1-14-19-49-59(99)85-58(42(3)15-2)66(106)89(9)38-57(98)91(11)50-20-17-16-18-31-94(65(50)105)52(33-44-21-25-45(26-22-44)72(78,79)80)63(103)88(8)37-55(96)84-48(28-24-43-23-27-46(47(74)32-43)73(81,82)83)61(101)95-41-69(29-30-69)35-53(95)60(100)86-70(39-68(4,5)40-70)67(107)93(13)54(36-71(75,76)77)64(104)92(12)51(62(102)87(6)7)34-56(97)90(49)10/h16-17,42-54,58H,14-15,18-41H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b17-16-/t42-,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1

InChIKeyRTDNHINIRDVVRG-RDXAEGMNSA-N

MW1554.19 g/mol

LogP7.20

Rot. Bonds11

About CID 177257979

CID 177257979 (PubChem CID 177257979) has the molecular formula C73H110ClF9N12O12 and a molecular weight of 1554.19 g/mol.

Molecular Properties

Compound Name	CID 177257979
PubChem CID	177257979
Molecular Formula	C73H110ClF9N12O12
Molecular Weight	1554.19 g/mol
Exact Mass	1552.79
IUPAC Name	—
SMILES	CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(F)(F)F)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
InChI	InChI=1S/C73H110ClF9N12O12/c1-14-19-49-59(99)85-58(42(3)15-2)66(106)89(9)38-57(98)91(11)50-20-17-16-18-31-94(65(50)105)52(33-44-21-25-45(26-22-44)72(78,79)80)63(103)88(8)37-55(96)84-48(28-24-43-23-27-46(47(74)32-43)73(81,82)83)61(101)95-41-69(29-30-69)35-53(95)60(100)86-70(39-68(4,5)40-70)67(107)93(13)54(36-71(75,76)77)64(104)92(12)51(62(102)87(6)7)34-56(97)90(49)10/h16-17,42-54,58H,14-15,18-41H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b17-16-/t42-,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1
InChIKey	RTDNHINIRDVVRG-RDXAEGMNSA-N
XLogP	7.20
TPSA	270.09 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.19
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177257979?

The IUPAC name of CID 177257979 (CID 177257979) is not available.

What is the SMILES notation for CID 177257979?

The canonical SMILES for CID 177257979 is CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(F)(F)F)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of CID 177257979?

The InChIKey is RTDNHINIRDVVRG-RDXAEGMNSA-N. The full InChI is InChI=1S/C73H110ClF9N12O12/c1-14-19-49-59(99)85-58(42(3)15-2)66(106)89(9)38-57(98)91(11)50-20-17-16-18-31-94(65(50)105)52(33-44-21-25-45(26-22-44)72(78,79)80)63(103)88(8)37-55(96)84-48(28-24-43-23-27-46(47(74)32-43)73(81,82)83)61(101)95-41-69(29-30-69)35-53(95)60(100)86-70(39-68(4,5)40-70)67(107)93(13)54(36-71(75,76)77)64(104)92(12)51(62(102)87(6)7)34-56(97)90(49)10/h16-17,42-54,58H,14-15,18-41H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b17-16-/t42-,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1.

What are the key properties of CID 177257979?

CID 177257979 has a molecular weight of 1554.19 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177257979 is sourced from PubChem (CID 177257979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).