(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

C92H160N20O33 — CID 91430093

IUPAC(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCCCC(=O)NCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCNC(=O)CCC)NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)N[C@@H](CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C92H160N20O33/c1-5-15-72(113)97-32-24-76(117)101-36-43-134-49-55-140-62-81(122)94-29-12-9-19-68(108-84(125)65-143-58-52-136-45-38-103-78(119)26-34-99-74(115)17-7-3)90(131)105-40-47-138-51-57-142-64-83(124)96-31-14-11-21-70(92(133)111-71(89(93)130)61-107-80(121)28-42-112-87(128)22-23-88(112)129)110-86(127)67-145-60-54-139-48-41-106-91(132)69(109-85(126)66-144-59-53-137-46-39-104-79(120)27-35-100-75(116)18-8-4)20-10-13-30-95-82(123)63-141-56-50-135-44-37-102-77(118)25-33-98-73(114)16-6-2/h22-23,68-71H,5-21,24-67H2,1-4H3,(H2,93,130)(H,94,122)(H,95,123)(H,96,124)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,131)(H,106,132)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,133)/t68-,69-,70-,71-/m0/s1
InChIKeyNINMPFSDCMWRML-LTJHFQISSA-N
MW2074.40 g/mol
LogP-7.18
Rot. Bonds96

About (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 91430093) has the molecular formula C92H160N20O33 and a molecular weight of 2074.40 g/mol. Its IUPAC name is (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID91430093
Molecular FormulaC92H160N20O33
Molecular Weight2074.40 g/mol
Exact Mass2073.15
IUPAC Name(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCCCC(=O)NCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCNC(=O)CCC)NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)N[C@@H](CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C92H160N20O33/c1-5-15-72(113)97-32-24-76(117)101-36-43-134-49-55-140-62-81(122)94-29-12-9-19-68(108-84(125)65-143-58-52-136-45-38-103-78(119)26-34-99-74(115)17-7-3)90(131)105-40-47-138-51-57-142-64-83(124)96-31-14-11-21-70(92(133)111-71(89(93)130)61-107-80(121)28-42-112-87(128)22-23-88(112)129)110-86(127)67-145-60-54-139-48-41-106-91(132)69(109-85(126)66-144-59-53-137-46-39-104-79(120)27-35-100-75(116)18-8-4)20-10-13-30-95-82(123)63-141-56-50-135-44-37-102-77(118)25-33-98-73(114)16-6-2/h22-23,68-71H,5-21,24-67H2,1-4H3,(H2,93,130)(H,94,122)(H,95,123)(H,96,124)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,131)(H,106,132)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,133)/t68-,69-,70-,71-/m0/s1
InChIKeyNINMPFSDCMWRML-LTJHFQISSA-N
XLogP-7.18
TPSA715.03 Ų
H-Bond Donors19
H-Bond Acceptors33
Rotatable Bonds96
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002074.40
LogP ≤ 5-7.18
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 91430093) is (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is CCCC(=O)NCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCNC(=O)CCC)NC(=O)COCCOCCNC(=O)CCNC(=O)CCC)C(=O)N[C@@H](CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is NINMPFSDCMWRML-LTJHFQISSA-N. The full InChI is InChI=1S/C92H160N20O33/c1-5-15-72(113)97-32-24-76(117)101-36-43-134-49-55-140-62-81(122)94-29-12-9-19-68(108-84(125)65-143-58-52-136-45-38-103-78(119)26-34-99-74(115)17-7-3)90(131)105-40-47-138-51-57-142-64-83(124)96-31-14-11-21-70(92(133)111-71(89(93)130)61-107-80(121)28-42-112-87(128)22-23-88(112)129)110-86(127)67-145-60-54-139-48-41-106-91(132)69(109-85(126)66-144-59-53-137-46-39-104-79(120)27-35-100-75(116)18-8-4)20-10-13-30-95-82(123)63-141-56-50-135-44-37-102-77(118)25-33-98-73(114)16-6-2/h22-23,68-71H,5-21,24-67H2,1-4H3,(H2,93,130)(H,94,122)(H,95,123)(H,96,124)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,131)(H,106,132)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,133)/t68-,69-,70-,71-/m0/s1.
What are the key properties of (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
(2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 2074.40 g/mol, XLogP of -7.18, 96 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[2-[[(5S)-6-[[(2S)-1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]amino]-5-[[2-[2-[2-[[(2S)-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-2,6-bis[[2-[2-[2-[3-(butanoylamino)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 91430093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).