N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide

C114H117N25O12 — CID 44588500

IUPACN-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide
SMILESN/C(=N\C(=O)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)nn2)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C114H117N25O12/c115-112(118-61-19-34-97(106(146)121-64-76-43-55-94(140)56-44-76)124-109(149)100(82-22-7-1-8-23-82)83-24-9-2-10-25-83)127-103(143)88-49-37-79(38-50-88)67-137-73-91(130-133-137)70-136(71-92-74-138(134-131-92)68-80-39-51-89(52-40-80)104(144)128-113(116)119-62-20-35-98(107(147)122-65-77-45-57-95(141)58-46-77)125-110(150)101(84-26-11-3-12-27-84)85-28-13-4-14-29-85)72-93-75-139(135-132-93)69-81-41-53-90(54-42-81)105(145)129-114(117)120-63-21-36-99(108(148)123-66-78-47-59-96(142)60-48-78)126-111(151)102(86-30-15-5-16-31-86)87-32-17-6-18-33-87/h1-18,22-33,37-60,73-75,97-102,140-142H,19-21,34-36,61-72H2,(H,121,146)(H,122,147)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H3,115,118,127,143)(H3,116,119,128,144)(H3,117,120,129,145)/t97-,98-,99-/m1/s1
InChIKeyMXCXMFIXAODFEM-PUNGFFNKSA-N
MW2029.35 g/mol
LogP10.30
Rot. Bonds48

About N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide

N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide (PubChem CID 44588500) has the molecular formula C114H117N25O12 and a molecular weight of 2029.35 g/mol. Its IUPAC name is N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide
PubChem CID44588500
Molecular FormulaC114H117N25O12
Molecular Weight2029.35 g/mol
Exact Mass2027.93
IUPAC NameN-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide
SMILESN/C(=N\C(=O)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)nn2)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C114H117N25O12/c115-112(118-61-19-34-97(106(146)121-64-76-43-55-94(140)56-44-76)124-109(149)100(82-22-7-1-8-23-82)83-24-9-2-10-25-83)127-103(143)88-49-37-79(38-50-88)67-137-73-91(130-133-137)70-136(71-92-74-138(134-131-92)68-80-39-51-89(52-40-80)104(144)128-113(116)119-62-20-35-98(107(147)122-65-77-45-57-95(141)58-46-77)125-110(150)101(84-26-11-3-12-27-84)85-28-13-4-14-29-85)72-93-75-139(135-132-93)69-81-41-53-90(54-42-81)105(145)129-114(117)120-63-21-36-99(108(148)123-66-78-47-59-96(142)60-48-78)126-111(151)102(86-30-15-5-16-31-86)87-32-17-6-18-33-87/h1-18,22-33,37-60,73-75,97-102,140-142H,19-21,34-36,61-72H2,(H,121,146)(H,122,147)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H3,115,118,127,143)(H3,116,119,128,144)(H3,117,120,129,145)/t97-,98-,99-/m1/s1
InChIKeyMXCXMFIXAODFEM-PUNGFFNKSA-N
XLogP10.30
TPSA533.10 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002029.35
LogP ≤ 510.30
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide with MolForge

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Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
5-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 70280373
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 162659744
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
CID 139693131
(2R)-4-(2-amino-4-pyridinyl)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]butanamide
CID 70241715
N'-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[[4-[2-[2-[2-[[(Z)-[amino-[[(4R)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]amino]methylidene]carbamoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-(2-aminoethyl)amino]ethyl]butanediamide;2,2,2-trifluoroacetic acid
CID 73355616

Frequently Asked Questions

What is the IUPAC name of N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide (CID 44588500) is N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide is N/C(=N\C(=O)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)nn2)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide?
The InChIKey is MXCXMFIXAODFEM-PUNGFFNKSA-N. The full InChI is InChI=1S/C114H117N25O12/c115-112(118-61-19-34-97(106(146)121-64-76-43-55-94(140)56-44-76)124-109(149)100(82-22-7-1-8-23-82)83-24-9-2-10-25-83)127-103(143)88-49-37-79(38-50-88)67-137-73-91(130-133-137)70-136(71-92-74-138(134-131-92)68-80-39-51-89(52-40-80)104(144)128-113(116)119-62-20-35-98(107(147)122-65-77-45-57-95(141)58-46-77)125-110(150)101(84-26-11-3-12-27-84)85-28-13-4-14-29-85)72-93-75-139(135-132-93)69-81-41-53-90(54-42-81)105(145)129-114(117)120-63-21-36-99(108(148)123-66-78-47-59-96(142)60-48-78)126-111(151)102(86-30-15-5-16-31-86)87-32-17-6-18-33-87/h1-18,22-33,37-60,73-75,97-102,140-142H,19-21,34-36,61-72H2,(H,121,146)(H,122,147)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H3,115,118,127,143)(H3,116,119,128,144)(H3,117,120,129,145)/t97-,98-,99-/m1/s1.
What are the key properties of N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide?
N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide has a molecular weight of 2029.35 g/mol, XLogP of 10.30, 48 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]-4-[[4-[[bis[[1-[[4-[[amino-[[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]amino]methylidene]carbamoyl]phenyl]methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 44588500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).