2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide

C98H124N34O16 — CID 56682297

IUPAC2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC#C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCCC#C)nn2)(NC(=O)CNC(C)=O)C(=O)NCCC(N)=O)nn1
InChIInChI=1S/C98H124N34O16/c1-4-6-10-34-83(136)117-78(48-66-52-105-59-115-66)92(145)121-74(44-62-25-13-9-14-26-62)90(143)119-72(32-20-39-110-97(102)103)88(141)123-76(46-64-50-113-70-30-18-16-28-68(64)70)94(147)125-81-55-132(130-128-81)57-86(139)107-41-22-37-98(95(148)108-42-35-79(99)134,126-84(137)53-111-60(3)133)36-21-40-106-85(138)56-131-54-80(127-129-131)124-93(146)75(45-63-49-112-69-29-17-15-27-67(63)69)122-87(140)71(31-19-38-109-96(100)101)118-89(142)73(43-61-23-11-8-12-24-61)120-91(144)77(47-65-51-104-58-114-65)116-82(135)33-7-5-2/h1-2,8-9,11-18,23-30,49-52,54-55,58-59,71-78,112-113H,6-7,10,19-22,31-48,53,56-57H2,3H3,(H2,99,134)(H,104,114)(H,105,115)(H,106,138)(H,107,139)(H,108,148)(H,111,133)(H,116,135)(H,117,136)(H,118,142)(H,119,143)(H,120,144)(H,121,145)(H,122,140)(H,123,141)(H,124,146)(H,125,147)(H,126,137)(H4,100,101,109)(H4,102,103,110)/t71-,72-,73+,74+,75-,76-,77-,78-,98?/m0/s1
InChIKeyYFXSNZPAXWMJDE-UHODIAJSSA-N
MW2034.29 g/mol
LogP-2.29
Rot. Bonds62

About 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide

2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide (PubChem CID 56682297) has the molecular formula C98H124N34O16 and a molecular weight of 2034.29 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide
PubChem CID56682297
Molecular FormulaC98H124N34O16
Molecular Weight2034.29 g/mol
Exact Mass2032.99
IUPAC Name2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC#C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCCC#C)nn2)(NC(=O)CNC(C)=O)C(=O)NCCC(N)=O)nn1
InChIInChI=1S/C98H124N34O16/c1-4-6-10-34-83(136)117-78(48-66-52-105-59-115-66)92(145)121-74(44-62-25-13-9-14-26-62)90(143)119-72(32-20-39-110-97(102)103)88(141)123-76(46-64-50-113-70-30-18-16-28-68(64)70)94(147)125-81-55-132(130-128-81)57-86(139)107-41-22-37-98(95(148)108-42-35-79(99)134,126-84(137)53-111-60(3)133)36-21-40-106-85(138)56-131-54-80(127-129-131)124-93(146)75(45-63-49-112-69-29-17-15-27-67(63)69)122-87(140)71(31-19-38-109-96(100)101)118-89(142)73(43-61-23-11-8-12-24-61)120-91(144)77(47-65-51-104-58-114-65)116-82(135)33-7-5-2/h1-2,8-9,11-18,23-30,49-52,54-55,58-59,71-78,112-113H,6-7,10,19-22,31-48,53,56-57H2,3H3,(H2,99,134)(H,104,114)(H,105,115)(H,106,138)(H,107,139)(H,108,148)(H,111,133)(H,116,135)(H,117,136)(H,118,142)(H,119,143)(H,120,144)(H,121,145)(H,122,140)(H,123,141)(H,124,146)(H,125,147)(H,126,137)(H4,100,101,109)(H4,102,103,110)/t71-,72-,73+,74+,75-,76-,77-,78-,98?/m0/s1
InChIKeyYFXSNZPAXWMJDE-UHODIAJSSA-N
XLogP-2.29
TPSA753.75 Ų
H-Bond Donors26
H-Bond Acceptors26
Rotatable Bonds62
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.29
LogP ≤ 5-2.29
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide (CID 56682297) is 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC#C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCCC#C)nn2)(NC(=O)CNC(C)=O)C(=O)NCCC(N)=O)nn1.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide?
The InChIKey is YFXSNZPAXWMJDE-UHODIAJSSA-N. The full InChI is InChI=1S/C98H124N34O16/c1-4-6-10-34-83(136)117-78(48-66-52-105-59-115-66)92(145)121-74(44-62-25-13-9-14-26-62)90(143)119-72(32-20-39-110-97(102)103)88(141)123-76(46-64-50-113-70-30-18-16-28-68(64)70)94(147)125-81-55-132(130-128-81)57-86(139)107-41-22-37-98(95(148)108-42-35-79(99)134,126-84(137)53-111-60(3)133)36-21-40-106-85(138)56-131-54-80(127-129-131)124-93(146)75(45-63-49-112-69-29-17-15-27-67(63)69)122-87(140)71(31-19-38-109-96(100)101)118-89(142)73(43-61-23-11-8-12-24-61)120-91(144)77(47-65-51-104-58-114-65)116-82(135)33-7-5-2/h1-2,8-9,11-18,23-30,49-52,54-55,58-59,71-78,112-113H,6-7,10,19-22,31-48,53,56-57H2,3H3,(H2,99,134)(H,104,114)(H,105,115)(H,106,138)(H,107,139)(H,108,148)(H,111,133)(H,116,135)(H,117,136)(H,118,142)(H,119,143)(H,120,144)(H,121,145)(H,122,140)(H,123,141)(H,124,146)(H,125,147)(H,126,137)(H4,100,101,109)(H4,102,103,110)/t71-,72-,73+,74+,75-,76-,77-,78-,98?/m0/s1.
What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide?
2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide has a molecular weight of 2034.29 g/mol, XLogP of -2.29, 62 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-N-(3-amino-3-oxopropyl)-2-[3-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]propyl]-5-[[2-[4-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]acetyl]amino]pentanamide is sourced from PubChem (CID 56682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).