N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide

C55H88Cl2N12O26S2 — CID 174220344

IUPACN,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide
SMILESO=C(CCC(O)C(NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C55H88Cl2N12O26S2/c56-52-64-54(96-66-52)61-37-30-94-42(50(77)48(37)75)32-91-26-23-89-21-19-86-16-14-84-11-8-59-44(72)5-3-40(70)47(63-46(74)34-93-28-25-88-18-13-83-10-7-58-36-2-1-35(68(79)80)29-39(36)69(81)82)41(71)4-6-45(73)60-9-12-85-15-17-87-20-22-90-24-27-92-33-43-51(78)49(76)38(31-95-43)62-55-65-53(57)67-97-55/h1-2,29,37-38,40-43,47-51,58,70-71,75-78H,3-28,30-34H2,(H,59,72)(H,60,73)(H,63,74)(H,61,64,66)(H,62,65,67)/t37-,38-,40?,41?,42-,43-,47?,48-,49-,50+,51+/m1/s1
InChIKeyXODBARCCANWHON-AMMYGNDESA-N
MW1468.41 g/mol
LogP-1.69
Rot. Bonds55

About N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide

N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide (PubChem CID 174220344) has the molecular formula C55H88Cl2N12O26S2 and a molecular weight of 1468.41 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide
PubChem CID174220344
Molecular FormulaC55H88Cl2N12O26S2
Molecular Weight1468.41 g/mol
Exact Mass1466.48
IUPAC NameN,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide
SMILESO=C(CCC(O)C(NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C55H88Cl2N12O26S2/c56-52-64-54(96-66-52)61-37-30-94-42(50(77)48(37)75)32-91-26-23-89-21-19-86-16-14-84-11-8-59-44(72)5-3-40(70)47(63-46(74)34-93-28-25-88-18-13-83-10-7-58-36-2-1-35(68(79)80)29-39(36)69(81)82)41(71)4-6-45(73)60-9-12-85-15-17-87-20-22-90-24-27-92-33-43-51(78)49(76)38(31-95-43)62-55-65-53(57)67-97-55/h1-2,29,37-38,40-43,47-51,58,70-71,75-78H,3-28,30-34H2,(H,59,72)(H,60,73)(H,63,74)(H,61,64,66)(H,62,65,67)/t37-,38-,40?,41?,42-,43-,47?,48-,49-,50+,51+/m1/s1
InChIKeyXODBARCCANWHON-AMMYGNDESA-N
XLogP-1.69
TPSA502.60 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds55
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.41
LogP ≤ 5-1.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide with MolForge

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Related Compounds

5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
CID 167448143
N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 165180113
(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
CID 170424652
3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid
CID 166681912
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 154706809
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
CID 142403287
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-3,4-diol
CID 155694612
N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide
CID 174220174
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide?
The IUPAC name of N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide (CID 174220344) is N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide.
What is the SMILES notation for N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide?
The canonical SMILES for N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide is O=C(CCC(O)C(NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O)NCCOCCOCCOCCOC[C@H]1OC[C@@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide?
The InChIKey is XODBARCCANWHON-AMMYGNDESA-N. The full InChI is InChI=1S/C55H88Cl2N12O26S2/c56-52-64-54(96-66-52)61-37-30-94-42(50(77)48(37)75)32-91-26-23-89-21-19-86-16-14-84-11-8-59-44(72)5-3-40(70)47(63-46(74)34-93-28-25-88-18-13-83-10-7-58-36-2-1-35(68(79)80)29-39(36)69(81)82)41(71)4-6-45(73)60-9-12-85-15-17-87-20-22-90-24-27-92-33-43-51(78)49(76)38(31-95-43)62-55-65-53(57)67-97-55/h1-2,29,37-38,40-43,47-51,58,70-71,75-78H,3-28,30-34H2,(H,59,72)(H,60,73)(H,63,74)(H,61,64,66)(H,62,65,67)/t37-,38-,40?,41?,42-,43-,47?,48-,49-,50+,51+/m1/s1.
What are the key properties of N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide?
N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide has a molecular weight of 1468.41 g/mol, XLogP of -1.69, 55 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide is sourced from PubChem (CID 174220344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).