(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C100H99N25O8 — CID 138649316

IUPAC(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)Nc7cccc(-c8cn(CCCNCC(=O)N9CCCC9C(=O)N9CCC[C@H]9C(=O)N(CCCn9cc(-c%10cccc(NC(=O)c%11ccc(-c%12nc%13ccc(-c%14ccc%15nc(-c%16ccc(C(=O)NCCN(C)C)cc%16)[nH]c%15c%14)cc%13[nH]%12)cc%11)c%10)nn9)CC(N)=O)nn8)c7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C100H99N25O8/c1-119(2)49-42-103-95(128)65-25-17-61(18-26-65)91-107-77-37-33-69(53-81(77)111-91)71-35-39-79-83(55-71)113-93(109-79)63-21-29-67(30-22-63)97(130)105-75-13-5-11-73(51-75)85-58-122(117-115-85)45-9-41-102-57-90(127)124-47-7-16-88(124)100(133)125-48-8-15-87(125)99(132)121(60-89(101)126)44-10-46-123-59-86(116-118-123)74-12-6-14-76(52-74)106-98(131)68-31-23-64(24-32-68)94-110-80-40-36-72(56-84(80)114-94)70-34-38-78-82(54-70)112-92(108-78)62-19-27-66(28-20-62)96(129)104-43-50-120(3)4/h5-6,11-14,17-40,51-56,58-59,87-88,102H,7-10,15-16,41-50,57,60H2,1-4H3,(H2,101,126)(H,103,128)(H,104,129)(H,105,130)(H,106,131)(H,107,111)(H,108,112)(H,109,113)(H,110,114)/t87-,88?/m0/s1
InChIKeyFOHFORQHPFPDCD-QCZZGYQYSA-N
MW1779.06 g/mol
LogP12.16
Rot. Bonds34

About (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 138649316) has the molecular formula C100H99N25O8 and a molecular weight of 1779.06 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID138649316
Molecular FormulaC100H99N25O8
Molecular Weight1779.06 g/mol
Exact Mass1777.81
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)Nc7cccc(-c8cn(CCCNCC(=O)N9CCCC9C(=O)N9CCC[C@H]9C(=O)N(CCCn9cc(-c%10cccc(NC(=O)c%11ccc(-c%12nc%13ccc(-c%14ccc%15nc(-c%16ccc(C(=O)NCCN(C)C)cc%16)[nH]c%15c%14)cc%13[nH]%12)cc%11)c%10)nn9)CC(N)=O)nn8)c7)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C100H99N25O8/c1-119(2)49-42-103-95(128)65-25-17-61(18-26-65)91-107-77-37-33-69(53-81(77)111-91)71-35-39-79-83(55-71)113-93(109-79)63-21-29-67(30-22-63)97(130)105-75-13-5-11-73(51-75)85-58-122(117-115-85)45-9-41-102-57-90(127)124-47-7-16-88(124)100(133)125-48-8-15-87(125)99(132)121(60-89(101)126)44-10-46-123-59-86(116-118-123)74-12-6-14-76(52-74)106-98(131)68-31-23-64(24-32-68)94-110-80-40-36-72(56-84(80)114-94)70-34-38-78-82(54-70)112-92(108-78)62-19-27-66(28-20-62)96(129)104-43-50-120(3)4/h5-6,11-14,17-40,51-56,58-59,87-88,102H,7-10,15-16,41-50,57,60H2,1-4H3,(H2,101,126)(H,103,128)(H,104,129)(H,105,130)(H,106,131)(H,107,111)(H,108,112)(H,109,113)(H,110,114)/t87-,88?/m0/s1
InChIKeyFOHFORQHPFPDCD-QCZZGYQYSA-N
XLogP12.16
TPSA415.07 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001779.06
LogP ≤ 512.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 138649316) is (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CN(C)CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)Nc7cccc(-c8cn(CCCNCC(=O)N9CCCC9C(=O)N9CCC[C@H]9C(=O)N(CCCn9cc(-c%10cccc(NC(=O)c%11ccc(-c%12nc%13ccc(-c%14ccc%15nc(-c%16ccc(C(=O)NCCN(C)C)cc%16)[nH]c%15c%14)cc%13[nH]%12)cc%11)c%10)nn9)CC(N)=O)nn8)c7)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is FOHFORQHPFPDCD-QCZZGYQYSA-N. The full InChI is InChI=1S/C100H99N25O8/c1-119(2)49-42-103-95(128)65-25-17-61(18-26-65)91-107-77-37-33-69(53-81(77)111-91)71-35-39-79-83(55-71)113-93(109-79)63-21-29-67(30-22-63)97(130)105-75-13-5-11-73(51-75)85-58-122(117-115-85)45-9-41-102-57-90(127)124-47-7-16-88(124)100(133)125-48-8-15-87(125)99(132)121(60-89(101)126)44-10-46-123-59-86(116-118-123)74-12-6-14-76(52-74)106-98(131)68-31-23-64(24-32-68)94-110-80-40-36-72(56-84(80)114-94)70-34-38-78-82(54-70)112-92(108-78)62-19-27-66(28-20-62)96(129)104-43-50-120(3)4/h5-6,11-14,17-40,51-56,58-59,87-88,102H,7-10,15-16,41-50,57,60H2,1-4H3,(H2,101,126)(H,103,128)(H,104,129)(H,105,130)(H,106,131)(H,107,111)(H,108,112)(H,109,113)(H,110,114)/t87-,88?/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1779.06 g/mol, XLogP of 12.16, 34 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propyl]-1-[1-[2-[3-[4-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]phenyl]triazol-1-yl]propylamino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138649316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).