(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid

C111H143N27O11S2 — CID 58083790

IUPAC(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)NC)C(=O)O
InChIInChI=1S/C111H143N27O11S2/c1-122-106(147)81(113)66-150-151-67-93(107(148)149)138-105(146)71(33-29-61-130-111(120)121)65-97(142)92(53-21-25-57-126-101-78-40-8-16-49-88(78)134-89-50-17-9-41-79(89)101)137-104(145)70(32-28-60-129-110(118)119)64-96(141)91(52-20-24-56-125-100-76-38-6-14-47-86(76)133-87-48-15-7-39-77(87)100)136-103(144)69(31-27-59-128-109(116)117)63-95(140)90(51-19-23-55-124-99-74-36-4-12-45-84(74)132-85-46-13-5-37-75(85)99)135-102(143)68(30-26-58-127-108(114)115)62-94(139)80(112)42-18-22-54-123-98-72-34-2-10-43-82(72)131-83-44-11-3-35-73(83)98/h2-17,34-41,43-50,68-71,80-81,90-93H,18-33,42,51-67,112-113H2,1H3,(H,122,147)(H,123,131)(H,124,132)(H,125,133)(H,126,134)(H,135,143)(H,136,144)(H,137,145)(H,138,146)(H,148,149)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)/t68-,69-,70-,71-,80-,81+,90-,91-,92-,93-/m0/s1
InChIKeyVBLPIXDXVUECPY-OWQVBORQSA-N
MW2095.68 g/mol
LogP12.08
Rot. Bonds67

About (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid

(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 58083790) has the molecular formula C111H143N27O11S2 and a molecular weight of 2095.68 g/mol. Its IUPAC name is (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID58083790
Molecular FormulaC111H143N27O11S2
Molecular Weight2095.68 g/mol
Exact Mass2094.09
IUPAC Name(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)NC)C(=O)O
InChIInChI=1S/C111H143N27O11S2/c1-122-106(147)81(113)66-150-151-67-93(107(148)149)138-105(146)71(33-29-61-130-111(120)121)65-97(142)92(53-21-25-57-126-101-78-40-8-16-49-88(78)134-89-50-17-9-41-79(89)101)137-104(145)70(32-28-60-129-110(118)119)64-96(141)91(52-20-24-56-125-100-76-38-6-14-47-86(76)133-87-48-15-7-39-77(87)100)136-103(144)69(31-27-59-128-109(116)117)63-95(140)90(51-19-23-55-124-99-74-36-4-12-45-84(74)132-85-46-13-5-37-75(85)99)135-102(143)68(30-26-58-127-108(114)115)62-94(139)80(112)42-18-22-54-123-98-72-34-2-10-43-82(72)131-83-44-11-3-35-73(83)98/h2-17,34-41,43-50,68-71,80-81,90-93H,18-33,42,51-67,112-113H2,1H3,(H,122,147)(H,123,131)(H,124,132)(H,125,133)(H,126,134)(H,135,143)(H,136,144)(H,137,145)(H,138,146)(H,148,149)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)/t68-,69-,70-,71-,80-,81+,90-,91-,92-,93-/m0/s1
InChIKeyVBLPIXDXVUECPY-OWQVBORQSA-N
XLogP12.08
TPSA650.40 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds67
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.68
LogP ≤ 512.08
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid (CID 58083790) is (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid is [H]/N=C(\N)NCCC[C@@H](CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)NC)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is VBLPIXDXVUECPY-OWQVBORQSA-N. The full InChI is InChI=1S/C111H143N27O11S2/c1-122-106(147)81(113)66-150-151-67-93(107(148)149)138-105(146)71(33-29-61-130-111(120)121)65-97(142)92(53-21-25-57-126-101-78-40-8-16-49-88(78)134-89-50-17-9-41-79(89)101)137-104(145)70(32-28-60-129-110(118)119)64-96(141)91(52-20-24-56-125-100-76-38-6-14-47-86(76)133-87-48-15-7-39-77(87)100)136-103(144)69(31-27-59-128-109(116)117)63-95(140)90(51-19-23-55-124-99-74-36-4-12-45-84(74)132-85-46-13-5-37-75(85)99)135-102(143)68(30-26-58-127-108(114)115)62-94(139)80(112)42-18-22-54-123-98-72-34-2-10-43-82(72)131-83-44-11-3-35-73(83)98/h2-17,34-41,43-50,68-71,80-81,90-93H,18-33,42,51-67,112-113H2,1H3,(H,122,147)(H,123,131)(H,124,132)(H,125,133)(H,126,134)(H,135,143)(H,136,144)(H,137,145)(H,138,146)(H,148,149)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)/t68-,69-,70-,71-,80-,81+,90-,91-,92-,93-/m0/s1.
What are the key properties of (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid?
(2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 2095.68 g/mol, XLogP of 12.08, 67 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-[[(2S,5S)-9-(acridin-9-ylamino)-5-amino-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxononanoyl]amino]-3-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 58083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).