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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide

C70H102N12O18S4 — CID 159790227

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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
SMILESNc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C38H50N8O5S2.C32H52N4O13S2/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;37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/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);3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42)
InChIKeyNILROSNPIBGQTM-UHFFFAOYSA-N
MW1527.92 g/mol
LogP3.70
Rot. Bonds42

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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide

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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide (PubChem CID 159790227) has the molecular formula C70H102N12O18S4 and a molecular weight of 1527.92 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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide.

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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
PubChem CID159790227
Molecular FormulaC70H102N12O18S4
Molecular Weight1527.92 g/mol
Exact Mass1526.63
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
SMILESNc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1
InChIInChI=1S/C38H50N8O5S2.C32H52N4O13S2/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;37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/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);3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42)
InChIKeyNILROSNPIBGQTM-UHFFFAOYSA-N
XLogP3.70
TPSA503.19 Ų
H-Bond Donors20
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.92
LogP ≤ 53.70
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1026

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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide 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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide (CID 159790227) 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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide.
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide is Nc1cccc(NC(=O)CCC(CCC(=O)Nc2cccc(N)c2)(CCC(=O)Nc2cccc(N)c2)NC(=O)CNC(=O)CCCCC2CCSS2)c1.O=C(CCCCC1CCSS1)NCC(=O)NCCCC(=O)Nc1cccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)c1.
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
The InChIKey is NILROSNPIBGQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O5S2.C32H52N4O13S2/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;37-16-22(40)31(49-32-30(47)29(46)28(45)23(17-38)48-32)27(44)21(39)14-34-18-5-3-6-19(13-18)36-25(42)9-4-11-33-26(43)15-35-24(41)8-2-1-7-20-10-12-50-51-20/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);3,5-6,13,20-23,27-32,34,37-40,44-47H,1-2,4,7-12,14-17H2,(H,33,43)(H,35,41)(H,36,42).
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide?
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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide has a molecular weight of 1527.92 g/mol, XLogP of 3.70, 42 rotatable bonds, 20 hydrogen bond donors, and 26 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-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide is sourced from PubChem (CID 159790227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).