(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-sulfanylpropanoic acid

C107H135N25O10S — CID 58083784

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-sulfanylpropanoic acid
SMILES[H]/N=C(\N)NCCCC(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](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C107H135N25O10S/c108-78(41-17-21-53-117-95-70-33-1-9-42-79(70)125-80-43-10-2-34-71(80)95)91(133)61-66(29-25-57-121-104(109)110)99(137)129-87(50-18-22-54-118-96-72-35-3-11-44-81(72)126-82-45-12-4-36-73(82)96)92(134)62-67(30-26-58-122-105(111)112)100(138)130-88(51-19-23-55-119-97-74-37-5-13-46-83(74)127-84-47-14-6-38-75(84)97)93(135)63-68(31-27-59-123-106(113)114)101(139)131-89(94(136)64-69(32-28-60-124-107(115)116)102(140)132-90(65-143)103(141)142)52-20-24-56-120-98-76-39-7-15-48-85(76)128-86-49-16-8-40-77(86)98/h1-16,33-40,42-49,66-69,78,87-90,143H,17-32,41,50-65,108H2,(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,137)(H,130,138)(H,131,139)(H,132,140)(H,141,142)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t66-,67?,68-,69-,78-,87-,88-,89-,90-/m0/s1
InChIKeyXQFRUEYYMCERQW-XMGVDWOYSA-N
MW1963.49 g/mol
LogP12.56
Rot. Bonds62

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-sulfanylpropanoic 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-sulfanylpropanoic acid (PubChem CID 58083784) has the molecular formula C107H135N25O10S and a molecular weight of 1963.49 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-sulfanylpropanoic 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-sulfanylpropanoic acid
PubChem CID58083784
Molecular FormulaC107H135N25O10S
Molecular Weight1963.49 g/mol
Exact Mass1962.05
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-sulfanylpropanoic acid
SMILES[H]/N=C(\N)NCCCC(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](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C107H135N25O10S/c108-78(41-17-21-53-117-95-70-33-1-9-42-79(70)125-80-43-10-2-34-71(80)95)91(133)61-66(29-25-57-121-104(109)110)99(137)129-87(50-18-22-54-118-96-72-35-3-11-44-81(72)126-82-45-12-4-36-73(82)96)92(134)62-67(30-26-58-122-105(111)112)100(138)130-88(51-19-23-55-119-97-74-37-5-13-46-83(74)127-84-47-14-6-38-75(84)97)93(135)63-68(31-27-59-123-106(113)114)101(139)131-89(94(136)64-69(32-28-60-124-107(115)116)102(140)132-90(65-143)103(141)142)52-20-24-56-120-98-76-39-7-15-48-85(76)128-86-49-16-8-40-77(86)98/h1-16,33-40,42-49,66-69,78,87-90,143H,17-32,41,50-65,108H2,(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,137)(H,130,138)(H,131,139)(H,132,140)(H,141,142)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t66-,67?,68-,69-,78-,87-,88-,89-,90-/m0/s1
InChIKeyXQFRUEYYMCERQW-XMGVDWOYSA-N
XLogP12.56
TPSA595.28 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds62
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001963.49
LogP ≤ 512.56
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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-sulfanylpropanoic 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-sulfanylpropanoic 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-sulfanylpropanoic acid (CID 58083784) 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-sulfanylpropanoic 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-sulfanylpropanoic 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-sulfanylpropanoic acid is [H]/N=C(\N)NCCCC(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](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCNc1c2ccccc2nc2ccccc12)C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CS)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-sulfanylpropanoic acid?
The InChIKey is XQFRUEYYMCERQW-XMGVDWOYSA-N. The full InChI is InChI=1S/C107H135N25O10S/c108-78(41-17-21-53-117-95-70-33-1-9-42-79(70)125-80-43-10-2-34-71(80)95)91(133)61-66(29-25-57-121-104(109)110)99(137)129-87(50-18-22-54-118-96-72-35-3-11-44-81(72)126-82-45-12-4-36-73(82)96)92(134)62-67(30-26-58-122-105(111)112)100(138)130-88(51-19-23-55-119-97-74-37-5-13-46-83(74)127-84-47-14-6-38-75(84)97)93(135)63-68(31-27-59-123-106(113)114)101(139)131-89(94(136)64-69(32-28-60-124-107(115)116)102(140)132-90(65-143)103(141)142)52-20-24-56-120-98-76-39-7-15-48-85(76)128-86-49-16-8-40-77(86)98/h1-16,33-40,42-49,66-69,78,87-90,143H,17-32,41,50-65,108H2,(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,129,137)(H,130,138)(H,131,139)(H,132,140)(H,141,142)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t66-,67?,68-,69-,78-,87-,88-,89-,90-/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-sulfanylpropanoic 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-sulfanylpropanoic acid has a molecular weight of 1963.49 g/mol, XLogP of 12.56, 62 rotatable bonds, 23 hydrogen bond donors, and 23 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-sulfanylpropanoic acid is sourced from PubChem (CID 58083784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).