CID 171107894

C39H48CuF2N10O11-2 — CID 171107894

IUPAC—
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)cc12.[CH3-].[Cu]
InChIInChI=1S/C38H45F2N10O11.CH3.Cu/c39-38(40)16-24(17-41)50(22-38)32(54)18-45-36(58)25-7-8-42-27-2-1-23(15-26(25)27)46-31(53)6-5-30(52)44-10-9-43-29(51)4-3-28(37(59)60)48-13-11-47(20-34(55)56)12-14-49-21-35(57)61-33(49)19-48;;/h1-2,7-8,15,24,28H,3-6,9-14,16,18-22H2,(H,43,51)(H,44,52)(H,45,58)(H,46,53)(H,55,56)(H,59,60);1H3;/q2*-1;/t24-,28?;;/m0../s1
InChIKeyZZXGSIXEDCJNBO-PQLMVBIISA-N
MW934.41 g/mol
LogP-0.59
Rot. Bonds17

About CID 171107894

CID 171107894 (PubChem CID 171107894) has the molecular formula C39H48CuF2N10O11-2 and a molecular weight of 934.41 g/mol.

Molecular Properties

Compound NameCID 171107894
PubChem CID171107894
Molecular FormulaC39H48CuF2N10O11-2
Molecular Weight934.41 g/mol
Exact Mass933.28
IUPAC Name—
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)cc12.[CH3-].[Cu]
InChIInChI=1S/C38H45F2N10O11.CH3.Cu/c39-38(40)16-24(17-41)50(22-38)32(54)18-45-36(58)25-7-8-42-27-2-1-23(15-26(25)27)46-31(53)6-5-30(52)44-10-9-43-29(51)4-3-28(37(59)60)48-13-11-47(20-34(55)56)12-14-49-21-35(57)61-33(49)19-48;;/h1-2,7-8,15,24,28H,3-6,9-14,16,18-22H2,(H,43,51)(H,44,52)(H,45,58)(H,46,53)(H,55,56)(H,59,60);1H3;/q2*-1;/t24-,28?;;/m0../s1
InChIKeyZZXGSIXEDCJNBO-PQLMVBIISA-N
XLogP-0.59
TPSA284.01 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 166932072
(2R)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]amino]-4-oxobutanoyl]piperazin-1-yl]-5-oxopentanoic acid
CID 174316669
2-[(11aR)-10-amino-7-(carboxymethyl)-11a-methyl-2-oxo-3,5,6,8,9,11-hexahydro-[1,3]oxazolo[3,2-a][1,4,7]triazonin-10-ium-10-yl]-5-[2-[[4-[[4-[[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-methoxymethyl]quinolin-6-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
CID 171107868
2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[4-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]-[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176835680
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide
CID 171621355
N-(2-aminoethyl)-N'-[2-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethyl]pentanediamide
CID 178032509
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
CID 151114197
2-[4,7-bis(carboxymethyl)-10-[3-[[1-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,4-dioxohexan-3-yl]amino]-3-methyl-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 169171916
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2,3-dihydro-1H-indol-5-yl)quinoline-4-carboxamide
CID 152724134
2-[[5-[[(2S)-1-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 170690378
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171065011

Frequently Asked Questions

What is the IUPAC name of CID 171107894?
The IUPAC name of CID 171107894 (CID 171107894) is not available.
What is the SMILES notation for CID 171107894?
The canonical SMILES for CID 171107894 is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(NC(=O)CCC(=O)NCCNC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)cc12.[CH3-].[Cu].
What is the InChIKey of CID 171107894?
The InChIKey is ZZXGSIXEDCJNBO-PQLMVBIISA-N. The full InChI is InChI=1S/C38H45F2N10O11.CH3.Cu/c39-38(40)16-24(17-41)50(22-38)32(54)18-45-36(58)25-7-8-42-27-2-1-23(15-26(25)27)46-31(53)6-5-30(52)44-10-9-43-29(51)4-3-28(37(59)60)48-13-11-47(20-34(55)56)12-14-49-21-35(57)61-33(49)19-48;;/h1-2,7-8,15,24,28H,3-6,9-14,16,18-22H2,(H,43,51)(H,44,52)(H,45,58)(H,46,53)(H,55,56)(H,59,60);1H3;/q2*-1;/t24-,28?;;/m0../s1.
What are the key properties of CID 171107894?
CID 171107894 has a molecular weight of 934.41 g/mol, XLogP of -0.59, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171107894 is sourced from PubChem (CID 171107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).