1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

C80H146N22O16 — CID 58392072

IUPAC1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCCNCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(N)=O
InChIInChI=1S/C80H146N22O16/c1-11-82-41-23-17-32-57(94-56(10)103)72(110)91-53(7)69(107)97-61(36-21-27-45-86-15-5)79(117)101-48-30-39-64(101)76(114)89-51-67(105)96-59(34-19-25-43-84-13-3)74(112)93-55(9)71(109)99-62(37-22-28-46-87-16-6)80(118)102-49-31-40-65(102)77(115)90-52-68(106)95-58(33-18-24-42-83-12-2)73(111)92-54(8)70(108)98-60(35-20-26-44-85-14-4)78(116)100-47-29-38-63(100)75(113)88-50-66(81)104/h53-55,57-65,82-87H,11-52H2,1-10H3,(H2,81,104)(H,88,113)(H,89,114)(H,90,115)(H,91,110)(H,92,111)(H,93,112)(H,94,103)(H,95,106)(H,96,105)(H,97,107)(H,98,108)(H,99,109)
InChIKeyKABAKXYDRJUONY-UHFFFAOYSA-N
MW1672.19 g/mol
LogP-3.09
Rot. Bonds63

About 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 58392072) has the molecular formula C80H146N22O16 and a molecular weight of 1672.19 g/mol. Its IUPAC name is 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID58392072
Molecular FormulaC80H146N22O16
Molecular Weight1672.19 g/mol
Exact Mass1671.13
IUPAC Name1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCCNCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(N)=O
InChIInChI=1S/C80H146N22O16/c1-11-82-41-23-17-32-57(94-56(10)103)72(110)91-53(7)69(107)97-61(36-21-27-45-86-15-5)79(117)101-48-30-39-64(101)76(114)89-51-67(105)96-59(34-19-25-43-84-13-3)74(112)93-55(9)71(109)99-62(37-22-28-46-87-16-6)80(118)102-49-31-40-65(102)77(115)90-52-68(106)95-58(33-18-24-42-83-12-2)73(111)92-54(8)70(108)98-60(35-20-26-44-85-14-4)78(116)100-47-29-38-63(100)75(113)88-50-66(81)104/h53-55,57-65,82-87H,11-52H2,1-10H3,(H2,81,104)(H,88,113)(H,89,114)(H,90,115)(H,91,110)(H,92,111)(H,93,112)(H,94,103)(H,95,106)(H,96,105)(H,97,107)(H,98,108)(H,99,109)
InChIKeyKABAKXYDRJUONY-UHFFFAOYSA-N
XLogP-3.09
TPSA525.40 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds63
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.19
LogP ≤ 5-3.09
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (CID 58392072) is 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is CCNCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCNCC)C(=O)NC(C)C(=O)NC(CCCCNCC)C(=O)N1CCCC1C(=O)NCC(N)=O.
What is the InChIKey of 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is KABAKXYDRJUONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H146N22O16/c1-11-82-41-23-17-32-57(94-56(10)103)72(110)91-53(7)69(107)97-61(36-21-27-45-86-15-5)79(117)101-48-30-39-64(101)76(114)89-51-67(105)96-59(34-19-25-43-84-13-3)74(112)93-55(9)71(109)99-62(37-22-28-46-87-16-6)80(118)102-49-31-40-65(102)77(115)90-52-68(106)95-58(33-18-24-42-83-12-2)73(111)92-54(8)70(108)98-60(35-20-26-44-85-14-4)78(116)100-47-29-38-63(100)75(113)88-50-66(81)104/h53-55,57-65,82-87H,11-52H2,1-10H3,(H2,81,104)(H,88,113)(H,89,114)(H,90,115)(H,91,110)(H,92,111)(H,93,112)(H,94,103)(H,95,106)(H,96,105)(H,97,107)(H,98,108)(H,99,109).
What are the key properties of 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?
1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 1672.19 g/mol, XLogP of -3.09, 63 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-[[2-[[1-[2-[2-[[2-acetamido-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(ethylamino)hexanoyl]amino]propanoylamino]-6-(ethylamino)hexanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58392072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).