(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C63H83N13O16 — CID 167005952

IUPAC(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccc4ncc(OCCCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c2)CCC3)n1
InChIInChI=1S/C63H83N13O16/c1-40(2)57(73-60(83)48(19-22-55(80)81)70-51(77)23-29-87-31-33-89-35-36-90-34-32-88-30-27-75-53(78)20-21-54(75)79)61(84)72-47(11-7-25-65-62(64)85)59(82)69-44-16-13-42(14-17-44)39-92-63(86)66-24-4-5-28-91-52-38-67-45-18-15-43(37-49(45)71-52)56-50-12-8-26-76(50)74-58(56)46-10-6-9-41(3)68-46/h6,9-10,13-18,20-21,37-38,40,47-48,57,62,65,85H,4-5,7-8,11-12,19,22-36,39,64H2,1-3H3,(H,66,86)(H,69,82)(H,70,77)(H,72,84)(H,73,83)(H,80,81)/t47-,48-,57-,62?/m0/s1
InChIKeyKVQBKIVLTSSAHP-LKEWWSQZSA-N
MW1278.43 g/mol
LogP2.79
Rot. Bonds41

About (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 167005952) has the molecular formula C63H83N13O16 and a molecular weight of 1278.43 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
PubChem CID167005952
Molecular FormulaC63H83N13O16
Molecular Weight1278.43 g/mol
Exact Mass1277.61
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCc1cccc(-c2nn3c(c2-c2ccc4ncc(OCCCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c2)CCC3)n1
InChIInChI=1S/C63H83N13O16/c1-40(2)57(73-60(83)48(19-22-55(80)81)70-51(77)23-29-87-31-33-89-35-36-90-34-32-88-30-27-75-53(78)20-21-54(75)79)61(84)72-47(11-7-25-65-62(64)85)59(82)69-44-16-13-42(14-17-44)39-92-63(86)66-24-4-5-28-91-52-38-67-45-18-15-43(37-49(45)71-52)56-50-12-8-26-76(50)74-58(56)46-10-6-9-41(3)68-46/h6,9-10,13-18,20-21,37-38,40,47-48,57,62,65,85H,4-5,7-8,11-12,19,22-36,39,64H2,1-3H3,(H,66,86)(H,69,82)(H,70,77)(H,72,84)(H,73,83)(H,80,81)/t47-,48-,57-,62?/m0/s1
InChIKeyKVQBKIVLTSSAHP-LKEWWSQZSA-N
XLogP2.79
TPSA390.33 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.43
LogP ≤ 52.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 167005952) is (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is Cc1cccc(-c2nn3c(c2-c2ccc4ncc(OCCCCNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN6C(=O)C=CC6=O)C(C)C)cc5)nc4c2)CCC3)n1.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The InChIKey is KVQBKIVLTSSAHP-LKEWWSQZSA-N. The full InChI is InChI=1S/C63H83N13O16/c1-40(2)57(73-60(83)48(19-22-55(80)81)70-51(77)23-29-87-31-33-89-35-36-90-34-32-88-30-27-75-53(78)20-21-54(75)79)61(84)72-47(11-7-25-65-62(64)85)59(82)69-44-16-13-42(14-17-44)39-92-63(86)66-24-4-5-28-91-52-38-67-45-18-15-43(37-49(45)71-52)56-50-12-8-26-76(50)74-58(56)46-10-6-9-41(3)68-46/h6,9-10,13-18,20-21,37-38,40,47-48,57,62,65,85H,4-5,7-8,11-12,19,22-36,39,64H2,1-3H3,(H,66,86)(H,69,82)(H,70,77)(H,72,84)(H,73,83)(H,80,81)/t47-,48-,57-,62?/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1278.43 g/mol, XLogP of 2.79, 41 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-5-[[amino(hydroxy)methyl]amino]-1-[4-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167005952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).