4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate

C70H106N12O18S4 — CID 158460975

IUPAC4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate
SMILESNc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1.OCC1OCC(O)C(O)C1O
InChIInChI=1S/C38H50N8O5S2.C26H42N4O7S2.C6H12O5.H2O/c39-26-6-3-9-29(22-26)43-34(48)14-18-38(19-15-35(49)44-30-10-4-7-27(40)23-30,20-16-36(50)45-31-11-5-8-28(41)24-31)46-37(51)25-42-33(47)13-2-1-12-32-17-21-52-53-32;31-17-20(32)14-22(33)23(34)15-28-18-5-3-6-19(13-18)30-25(36)9-4-11-27-26(37)16-29-24(35)8-2-1-7-21-10-12-38-39-21;7-1-4-6(10)5(9)3(8)2-11-4;/h3-11,22-24,32H,1-2,12-21,25,39-41H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51);3,5-6,13,20-23,28,31-34H,1-2,4,7-12,14-17H2,(H,27,37)(H,29,35)(H,30,36);3-10H,1-2H2;1H2
InChIKeyNFOVQBSZOPTARZ-UHFFFAOYSA-N
MW1531.95 g/mol
LogP3.54
Rot. Bonds40

About 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate

4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate (PubChem CID 158460975) has the molecular formula C70H106N12O18S4 and a molecular weight of 1531.95 g/mol. Its IUPAC name is 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate.

Molecular Properties

Compound Name4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate
PubChem CID158460975
Molecular FormulaC70H106N12O18S4
Molecular Weight1531.95 g/mol
Exact Mass1530.66
IUPAC Name4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate
SMILESNc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1.OCC1OCC(O)C(O)C1O
InChIInChI=1S/C38H50N8O5S2.C26H42N4O7S2.C6H12O5.H2O/c39-26-6-3-9-29(22-26)43-34(48)14-18-38(19-15-35(49)44-30-10-4-7-27(40)23-30,20-16-36(50)45-31-11-5-8-28(41)24-31)46-37(51)25-42-33(47)13-2-1-12-32-17-21-52-53-32;31-17-20(32)14-22(33)23(34)15-28-18-5-3-6-19(13-18)30-25(36)9-4-11-27-26(37)16-29-24(35)8-2-1-7-21-10-12-38-39-21;7-1-4-6(10)5(9)3(8)2-11-4;/h3-11,22-24,32H,1-2,12-21,25,39-41H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51);3,5-6,13,20-23,28,31-34H,1-2,4,7-12,14-17H2,(H,27,37)(H,29,35)(H,30,36);3-10H,1-2H2;1H2
InChIKeyNFOVQBSZOPTARZ-UHFFFAOYSA-N
XLogP3.54
TPSA525.46 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.95
LogP ≤ 53.54
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate?
The IUPAC name of 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate (CID 158460975) is 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate.
What is the SMILES notation for 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate?
The canonical SMILES for 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate is Nc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)CC(O)CO)c1.OCC1OCC(O)C(O)C1O.
What is the InChIKey of 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate?
The InChIKey is NFOVQBSZOPTARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O5S2.C26H42N4O7S2.C6H12O5.H2O/c39-26-6-3-9-29(22-26)43-34(48)14-18-38(19-15-35(49)44-30-10-4-7-27(40)23-30,20-16-36(50)45-31-11-5-8-28(41)24-31)46-37(51)25-42-33(47)13-2-1-12-32-17-21-52-53-32;31-17-20(32)14-22(33)23(34)15-28-18-5-3-6-19(13-18)30-25(36)9-4-11-27-26(37)16-29-24(35)8-2-1-7-21-10-12-38-39-21;7-1-4-6(10)5(9)3(8)2-11-4;/h3-11,22-24,32H,1-2,12-21,25,39-41H2,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51);3,5-6,13,20-23,28,31-34H,1-2,4,7-12,14-17H2,(H,27,37)(H,29,35)(H,30,36);3-10H,1-2H2;1H2.
What are the key properties of 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate?
4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate has a molecular weight of 1531.95 g/mol, XLogP of 3.54, 40 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-(2,3,5,6-tetrahydroxyhexylamino)anilino]butyl]amino]ethyl]pentanamide;2-(hydroxymethyl)oxane-3,4,5-triol;hydrate is sourced from PubChem (CID 158460975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).