(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride

C125H142BCl6F2I2N25Ni4O21 — CID 139212376

IUPAC(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride
SMILESCC1=N/C(=C(/c2ccccc2OCCCCC(=O)NCC(=O)NC2CCC(NC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)OC(C)(C)C)CC2)c2c(C)c(I)c(C)n2B(F)F)C(C)=C1I.N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CC=O)C(=O)O)C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/C113H127BF2I2N22O12.C12H17N3O9.6ClH.4Ni/c1-74-104(117)76(3)131-106(74)103(107-75(2)105(118)77(4)140(107)114(115)116)94-36-8-9-37-97(94)151-51-27-18-38-98(141)127-59-100(143)132-84-39-41-85(42-40-84)133-101(144)61-130-110(148)95(56-78-52-80(62-136(66-86-28-10-19-43-119-86)67-87-29-11-20-44-120-87)108(146)81(53-78)63-137(68-88-30-12-21-45-121-88)69-89-31-13-22-46-122-89)134-102(145)60-128-99(142)58-129-111(149)96(135-112(150)152-113(5,6)7)57-79-54-82(64-138(70-90-32-14-23-47-123-90)71-91-33-15-24-48-124-91)109(147)83(55-79)65-139(72-92-34-16-25-49-125-92)73-93-35-17-26-50-126-93;13-5(10(19)20)3-8(17)15-7(12(23)24)4-9(18)14-6(1-2-16)11(21)22;;;;;;;;;;/h8-17,19-26,28-37,43-50,52-55,84-85,95-96,146-147H,18,27,38-42,51,56-73H2,1-7H3,(H,127,141)(H,128,142)(H,129,149)(H,130,148)(H,132,143)(H,133,144)(H,134,145)(H,135,150);2,5-7H,1,3-4,13H2,(H,14,18)(H,15,17)(H,19,20)(H,21,22)(H,23,24);6*1H;;;;/q;;;;;;;;4*+2/p-8/b106-103-;;;;;;;;;;;/t84?,85?,95-,96-;5-,6-,7-;;;;;;;;;;/m00........../s1
InChIKeyICNGZFIWKJGRIY-JOXCEJBRSA-F
MW3080.77 g/mol
LogP-8.12
Rot. Bonds62

About (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride

(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride (PubChem CID 139212376) has the molecular formula C125H142BCl6F2I2N25Ni4O21 and a molecular weight of 3080.77 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride
PubChem CID139212376
Molecular FormulaC125H142BCl6F2I2N25Ni4O21
Molecular Weight3080.77 g/mol
Exact Mass3073.45
IUPAC Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride
SMILESCC1=N/C(=C(/c2ccccc2OCCCCC(=O)NCC(=O)NC2CCC(NC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)OC(C)(C)C)CC2)c2c(C)c(I)c(C)n2B(F)F)C(C)=C1I.N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CC=O)C(=O)O)C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/C113H127BF2I2N22O12.C12H17N3O9.6ClH.4Ni/c1-74-104(117)76(3)131-106(74)103(107-75(2)105(118)77(4)140(107)114(115)116)94-36-8-9-37-97(94)151-51-27-18-38-98(141)127-59-100(143)132-84-39-41-85(42-40-84)133-101(144)61-130-110(148)95(56-78-52-80(62-136(66-86-28-10-19-43-119-86)67-87-29-11-20-44-120-87)108(146)81(53-78)63-137(68-88-30-12-21-45-121-88)69-89-31-13-22-46-122-89)134-102(145)60-128-99(142)58-129-111(149)96(135-112(150)152-113(5,6)7)57-79-54-82(64-138(70-90-32-14-23-47-123-90)71-91-33-15-24-48-124-91)109(147)83(55-79)65-139(72-92-34-16-25-49-125-92)73-93-35-17-26-50-126-93;13-5(10(19)20)3-8(17)15-7(12(23)24)4-9(18)14-6(1-2-16)11(21)22;;;;;;;;;;/h8-17,19-26,28-37,43-50,52-55,84-85,95-96,146-147H,18,27,38-42,51,56-73H2,1-7H3,(H,127,141)(H,128,142)(H,129,149)(H,130,148)(H,132,143)(H,133,144)(H,134,145)(H,135,150);2,5-7H,1,3-4,13H2,(H,14,18)(H,15,17)(H,19,20)(H,21,22)(H,23,24);6*1H;;;;/q;;;;;;;;4*+2/p-8/b106-103-;;;;;;;;;;;/t84?,85?,95-,96-;5-,6-,7-;;;;;;;;;;/m00........../s1
InChIKeyICNGZFIWKJGRIY-JOXCEJBRSA-F
XLogP-8.12
TPSA643.94 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds62
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003080.77
LogP ≤ 5-8.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 139212377
4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride
CID 139249456
tert-butyl N-[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate;tetrakis(nickel(2+))
CID 139249457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride?
The IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride (CID 139212376) is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride.
What is the SMILES notation for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride?
The canonical SMILES for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride is CC1=N/C(=C(/c2ccccc2OCCCCC(=O)NCC(=O)NC2CCC(NC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3cc(CN(Cc4ccccn4)Cc4ccccn4)c([O-])c(CN(Cc4ccccn4)Cc4ccccn4)c3)NC(=O)OC(C)(C)C)CC2)c2c(C)c(I)c(C)n2B(F)F)C(C)=C1I.N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CC=O)C(=O)O)C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride?
The InChIKey is ICNGZFIWKJGRIY-JOXCEJBRSA-F. The full InChI is InChI=1S/C113H127BF2I2N22O12.C12H17N3O9.6ClH.4Ni/c1-74-104(117)76(3)131-106(74)103(107-75(2)105(118)77(4)140(107)114(115)116)94-36-8-9-37-97(94)151-51-27-18-38-98(141)127-59-100(143)132-84-39-41-85(42-40-84)133-101(144)61-130-110(148)95(56-78-52-80(62-136(66-86-28-10-19-43-119-86)67-87-29-11-20-44-120-87)108(146)81(53-78)63-137(68-88-30-12-21-45-121-88)69-89-31-13-22-46-122-89)134-102(145)60-128-99(142)58-129-111(149)96(135-112(150)152-113(5,6)7)57-79-54-82(64-138(70-90-32-14-23-47-123-90)71-91-33-15-24-48-124-91)109(147)83(55-79)65-139(72-92-34-16-25-49-125-92)73-93-35-17-26-50-126-93;13-5(10(19)20)3-8(17)15-7(12(23)24)4-9(18)14-6(1-2-16)11(21)22;;;;;;;;;;/h8-17,19-26,28-37,43-50,52-55,84-85,95-96,146-147H,18,27,38-42,51,56-73H2,1-7H3,(H,127,141)(H,128,142)(H,129,149)(H,130,148)(H,132,143)(H,133,144)(H,134,145)(H,135,150);2,5-7H,1,3-4,13H2,(H,14,18)(H,15,17)(H,19,20)(H,21,22)(H,23,24);6*1H;;;;/q;;;;;;;;4*+2/p-8/b106-103-;;;;;;;;;;;/t84?,85?,95-,96-;5-,6-,7-;;;;;;;;;;/m00........../s1.
What are the key properties of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride?
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride has a molecular weight of 3080.77 g/mol, XLogP of -8.12, 62 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-3-oxopropyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;4-[(2S)-2-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-oxidophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate;tetrakis(nickel(2+));hexachloride is sourced from PubChem (CID 139212376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).