N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide

C53H96N10O14S — CID 123630479

IUPACN-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide
SMILESCCCC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(N)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCCC[C@H](NCC(C)=O)C(N)=O
InChIInChI=1S/C44H78N8O12S.C9H18N2O2/c1-3-12-35(53)33(50-39(56)16-6-5-15-36-42-34(31-65-36)51-44(60)52-42)14-8-10-19-46-37(54)17-11-18-38(55)48-21-23-61-25-28-64-30-41(58)49-22-24-62-26-27-63-29-40(57)47-20-9-7-13-32(4-2)43(45)59;1-3-4-5-8(9(10)13)11-6-7(2)12/h32-34,36,42H,3-31H2,1-2H3,(H2,45,59)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,50,56)(H2,51,52,60);8,11H,3-6H2,1-2H3,(H2,10,13)/t32?,33-,34-,36-,42-;8-/m00/s1
InChIKeyNIYXNLGQRPZMRI-IGTUDQFJSA-N
MW1129.47 g/mol
LogP1.33
Rot. Bonds48

About N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide

N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide (PubChem CID 123630479) has the molecular formula C53H96N10O14S and a molecular weight of 1129.47 g/mol. Its IUPAC name is N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide.

Molecular Properties

Compound NameN-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide
PubChem CID123630479
Molecular FormulaC53H96N10O14S
Molecular Weight1129.47 g/mol
Exact Mass1128.68
IUPAC NameN-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide
SMILESCCCC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(N)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCCC[C@H](NCC(C)=O)C(N)=O
InChIInChI=1S/C44H78N8O12S.C9H18N2O2/c1-3-12-35(53)33(50-39(56)16-6-5-15-36-42-34(31-65-36)51-44(60)52-42)14-8-10-19-46-37(54)17-11-18-38(55)48-21-23-61-25-28-64-30-41(58)49-22-24-62-26-27-63-29-40(57)47-20-9-7-13-32(4-2)43(45)59;1-3-4-5-8(9(10)13)11-6-7(2)12/h32-34,36,42H,3-31H2,1-2H3,(H2,45,59)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,50,56)(H2,51,52,60);8,11H,3-6H2,1-2H3,(H2,10,13)/t32?,33-,34-,36-,42-;8-/m00/s1
InChIKeyNIYXNLGQRPZMRI-IGTUDQFJSA-N
XLogP1.33
TPSA355.90 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.47
LogP ≤ 51.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide with MolForge

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Related Compounds

5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide
CID 177312253
2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 51341061
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 170360280
6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 155384583
N'-[(2S)-6-[[(2S)-1-[[(5R)-8-[2-[2-[[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-5-[[(5S)-6-amino-5-methyl-6-oxohexyl]carbamoyl]-7-oxooctyl]amino]-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dioxohexan-2-yl]-N-[(2S)-1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S)-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]pentanediamide
CID 58518946
2-[2-[2-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetic acid
CID 155015164
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide?
The IUPAC name of N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide (CID 123630479) is N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide.
What is the SMILES notation for N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide?
The canonical SMILES for N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide is CCCC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(N)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCCC[C@H](NCC(C)=O)C(N)=O.
What is the InChIKey of N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide?
The InChIKey is NIYXNLGQRPZMRI-IGTUDQFJSA-N. The full InChI is InChI=1S/C44H78N8O12S.C9H18N2O2/c1-3-12-35(53)33(50-39(56)16-6-5-15-36-42-34(31-65-36)51-44(60)52-42)14-8-10-19-46-37(54)17-11-18-38(55)48-21-23-61-25-28-64-30-41(58)49-22-24-62-26-27-63-29-40(57)47-20-9-7-13-32(4-2)43(45)59;1-3-4-5-8(9(10)13)11-6-7(2)12/h32-34,36,42H,3-31H2,1-2H3,(H2,45,59)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,50,56)(H2,51,52,60);8,11H,3-6H2,1-2H3,(H2,10,13)/t32?,33-,34-,36-,42-;8-/m00/s1.
What are the key properties of N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide?
N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide has a molecular weight of 1129.47 g/mol, XLogP of 1.33, 48 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-oxononyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;(2S)-2-(2-oxopropylamino)hexanamide is sourced from PubChem (CID 123630479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).