CID 163870785

C132H163B2F7N18O35Y2-2 — CID 163870785

IUPAC—

SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCN)C(C)C)cc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCNC)C(C)C)cc1)CC3.COc1c(F)c(F)c(F)c(F)c1F.[B].[B].[CH3-].[CH3-].[Y].[Y]

InChIInChI=1S/C62H78FN9O17.C61H76FN9O17.C7H3F5O.2CH3.2B.2Y/c1-6-62(85)44-26-48-55-42(29-72(48)58(81)43(44)31-88-59(62)82)53-46(15-14-41-34(4)45(63)27-47(70-55)52(41)53)69-50(76)32-87-22-18-40(74)28-67-61(84)89-30-35-9-12-38(13-10-35)68-56(79)36(8-7-19-66-60(64)83)25-49(75)54(33(2)3)71-57(80)37(11-16-51(77)78)24-39(73)17-21-86-23-20-65-5;1-5-61(84)43-25-47-54-41(28-71(47)57(80)42(43)30-87-58(61)81)52-45(14-13-40-33(4)44(62)26-46(69-54)51(40)52)68-49(75)31-86-21-17-39(73)27-66-60(83)88-29-34-8-11-37(12-9-34)67-55(78)35(7-6-19-65-59(64)82)24-48(74)53(32(2)3)70-56(79)36(10-15-50(76)77)23-38(72)16-20-85-22-18-63;1-13-7-5(11)3(9)2(8)4(10)6(7)12;;;;;;/h9-10,12-13,26-27,33,36-37,46,54,65,85H,6-8,11,14-25,28-32H2,1-5H3,(H,67,84)(H,68,79)(H,69,76)(H,71,80)(H,77,78)(H3,64,66,83);8-9,11-12,25-26,32,35-36,45,53,84H,5-7,10,13-24,27-31,63H2,1-4H3,(H,66,83)(H,67,78)(H,68,75)(H,70,79)(H,76,77)(H3,64,65,82);1H3;2*1H3;;;;/q;;;2*-1;;;;/t36-,37?,46+,54+,62+;35-,36?,45+,53+,61+;;;;;;;/m11......./s1

InChIKeyRMFMCVGATOPHKF-RMGSXYIBSA-N

MW2894.27 g/mol

LogP9.67

Rot. Bonds68

About CID 163870785

CID 163870785 (PubChem CID 163870785) has the molecular formula C132H163B2F7N18O35Y2-2 and a molecular weight of 2894.27 g/mol.

Molecular Properties

Compound Name	CID 163870785
PubChem CID	163870785
Molecular Formula	C132H163B2F7N18O35Y2-2
Molecular Weight	2894.27 g/mol
Exact Mass	2892.97
IUPAC Name	—
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCN)C(C)C)cc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCNC)C(C)C)cc1)CC3.COc1c(F)c(F)c(F)c(F)c1F.[B].[B].[CH3-].[CH3-].[Y].[Y]
InChI	InChI=1S/C62H78FN9O17.C61H76FN9O17.C7H3F5O.2CH3.2B.2Y/c1-6-62(85)44-26-48-55-42(29-72(48)58(81)43(44)31-88-59(62)82)53-46(15-14-41-34(4)45(63)27-47(70-55)52(41)53)69-50(76)32-87-22-18-40(74)28-67-61(84)89-30-35-9-12-38(13-10-35)68-56(79)36(8-7-19-66-60(64)83)25-49(75)54(33(2)3)71-57(80)37(11-16-51(77)78)24-39(73)17-21-86-23-20-65-5;1-5-61(84)43-25-47-54-41(28-71(47)57(80)42(43)30-87-58(61)81)52-45(14-13-40-33(4)44(62)26-46(69-54)51(40)52)68-49(75)31-86-21-17-39(73)27-66-60(83)88-29-34-8-11-37(12-9-34)67-55(78)35(7-6-19-65-59(64)82)24-48(74)53(32(2)3)70-56(79)36(10-15-50(76)77)23-38(72)16-20-85-22-18-63;1-13-7-5(11)3(9)2(8)4(10)6(7)12;;;;;;/h9-10,12-13,26-27,33,36-37,46,54,65,85H,6-8,11,14-25,28-32H2,1-5H3,(H,67,84)(H,68,79)(H,69,76)(H,71,80)(H,77,78)(H3,64,66,83);8-9,11-12,25-26,32,35-36,45,53,84H,5-7,10,13-24,27-31,63H2,1-4H3,(H,66,83)(H,67,78)(H,68,75)(H,70,79)(H,76,77)(H3,64,65,82);1H3;21H3;;;;/q;;;2-1;;;;/t36-,37?,46+,54+,62+;35-,36?,45+,53+,61+;;;;;;;/m11......./s1
InChIKey	RMFMCVGATOPHKF-RMGSXYIBSA-N
XLogP	9.67
TPSA	785.56 Å²
H-Bond Donors	18
H-Bond Acceptors	39
Rotatable Bonds	68
Heavy Atoms	196
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2894.27
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163870785?

The IUPAC name of CID 163870785 (CID 163870785) is not available.

What is the SMILES notation for CID 163870785?

The canonical SMILES for CID 163870785 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCN)C(C)C)cc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCC(=O)O)CC(=O)CCOCCNC)C(C)C)cc1)CC3.COc1c(F)c(F)c(F)c(F)c1F.[B].[B].[CH3-].[CH3-].[Y].[Y].

What is the InChIKey of CID 163870785?

The InChIKey is RMFMCVGATOPHKF-RMGSXYIBSA-N. The full InChI is InChI=1S/C62H78FN9O17.C61H76FN9O17.C7H3F5O.2CH3.2B.2Y/c1-6-62(85)44-26-48-55-42(29-72(48)58(81)43(44)31-88-59(62)82)53-46(15-14-41-34(4)45(63)27-47(70-55)52(41)53)69-50(76)32-87-22-18-40(74)28-67-61(84)89-30-35-9-12-38(13-10-35)68-56(79)36(8-7-19-66-60(64)83)25-49(75)54(33(2)3)71-57(80)37(11-16-51(77)78)24-39(73)17-21-86-23-20-65-5;1-5-61(84)43-25-47-54-41(28-71(47)57(80)42(43)30-87-58(61)81)52-45(14-13-40-33(4)44(62)26-46(69-54)51(40)52)68-49(75)31-86-21-17-39(73)27-66-60(83)88-29-34-8-11-37(12-9-34)67-55(78)35(7-6-19-65-59(64)82)24-48(74)53(32(2)3)70-56(79)36(10-15-50(76)77)23-38(72)16-20-85-22-18-63;1-13-7-5(11)3(9)2(8)4(10)6(7)12;;;;;;/h9-10,12-13,26-27,33,36-37,46,54,65,85H,6-8,11,14-25,28-32H2,1-5H3,(H,67,84)(H,68,79)(H,69,76)(H,71,80)(H,77,78)(H3,64,66,83);8-9,11-12,25-26,32,35-36,45,53,84H,5-7,10,13-24,27-31,63H2,1-4H3,(H,66,83)(H,67,78)(H,68,75)(H,70,79)(H,76,77)(H3,64,65,82);1H3;2*1H3;;;;/q;;;2*-1;;;;/t36-,37?,46+,54+,62+;35-,36?,45+,53+,61+;;;;;;;/m11......./s1.

What are the key properties of CID 163870785?

CID 163870785 has a molecular weight of 2894.27 g/mol, XLogP of 9.67, 68 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163870785 is sourced from PubChem (CID 163870785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).