CID 177258177

C75H119F5N12O12 — CID 177258177

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)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C

InChIInChI=1S/C75H119F5N12O12/c1-17-23-52-63(96)82-61(45(5)18-2)69(102)86(12)40-59(95)88(14)53-24-21-20-22-33-91(68(53)101)55(36-47-27-25-44(4)26-28-47)67(100)85(11)39-57(93)81-51(30-29-48-34-49(76)60(50(77)35-48)75(78,79)80)65(98)92-43-73(31-32-73)38-56(92)64(97)83-74(41-72(7,8)42-74)71(104)90(16)62(46(6)19-3)70(103)89(15)54(66(99)84(9)10)37-58(94)87(52)13/h20-21,44-56,60-62H,17-19,22-43H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b21-20-/t44?,45-,46-,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1

InChIKeyNFAUWGHXOCBCQD-SMKSSVMESA-N

MW1475.84 g/mol

LogP6.43

Rot. Bonds12

About CID 177258177

CID 177258177 (PubChem CID 177258177) has the molecular formula C75H119F5N12O12 and a molecular weight of 1475.84 g/mol.

Molecular Properties

Compound Name	CID 177258177
PubChem CID	177258177
Molecular Formula	C75H119F5N12O12
Molecular Weight	1475.84 g/mol
Exact Mass	1474.90
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)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
InChI	InChI=1S/C75H119F5N12O12/c1-17-23-52-63(96)82-61(45(5)18-2)69(102)86(12)40-59(95)88(14)53-24-21-20-22-33-91(68(53)101)55(36-47-27-25-44(4)26-28-47)67(100)85(11)39-57(93)81-51(30-29-48-34-49(76)60(50(77)35-48)75(78,79)80)65(98)92-43-73(31-32-73)38-56(92)64(97)83-74(41-72(7,8)42-74)71(104)90(16)62(46(6)19-3)70(103)89(15)54(66(99)84(9)10)37-58(94)87(52)13/h20-21,44-56,60-62H,17-19,22-43H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b21-20-/t44?,45-,46-,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1
InChIKey	NFAUWGHXOCBCQD-SMKSSVMESA-N
XLogP	6.43
TPSA	270.09 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.84
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177258177?

The IUPAC name of CID 177258177 (CID 177258177) is not available.

What is the SMILES notation for CID 177258177?

The canonical SMILES for CID 177258177 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)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2CC3(CC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of CID 177258177?

The InChIKey is NFAUWGHXOCBCQD-SMKSSVMESA-N. The full InChI is InChI=1S/C75H119F5N12O12/c1-17-23-52-63(96)82-61(45(5)18-2)69(102)86(12)40-59(95)88(14)53-24-21-20-22-33-91(68(53)101)55(36-47-27-25-44(4)26-28-47)67(100)85(11)39-57(93)81-51(30-29-48-34-49(76)60(50(77)35-48)75(78,79)80)65(98)92-43-73(31-32-73)38-56(92)64(97)83-74(41-72(7,8)42-74)71(104)90(16)62(46(6)19-3)70(103)89(15)54(66(99)84(9)10)37-58(94)87(52)13/h20-21,44-56,60-62H,17-19,22-43H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b21-20-/t44?,45-,46-,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1.

What are the key properties of CID 177258177?

CID 177258177 has a molecular weight of 1475.84 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177258177 is sourced from PubChem (CID 177258177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).