N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide

C30H55N9O14 — CID 174111959

IUPACN-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide
SMILESCO[C@H]1OC(CNC(=O)CCC(=O)NCCN(CCOCCOCCN=[N+]=[N-])C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])[C@@H](O)C(O)C1O
InChIInChI=1S/C30H55N9O14/c1-46-30-29(45)28(44)27(43)23(53-30)22-34-25(41)3-2-24(40)33-5-8-39(9-13-50-17-15-48-11-6-35-37-31)26(42)4-10-47-14-18-51-20-21-52-19-16-49-12-7-36-38-32/h23,27-30,43-45H,2-22H2,1H3,(H,33,40)(H,34,41)/t23?,27-,28?,29?,30+/m1/s1
InChIKeyAPHSOCXIBAYVJQ-HQOSLZRUSA-N
MW765.82 g/mol
LogP-1.61
Rot. Bonds33

About N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide

N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide (PubChem CID 174111959) has the molecular formula C30H55N9O14 and a molecular weight of 765.82 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide
PubChem CID174111959
Molecular FormulaC30H55N9O14
Molecular Weight765.82 g/mol
Exact Mass765.39
IUPAC NameN-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide
SMILESCO[C@H]1OC(CNC(=O)CCC(=O)NCCN(CCOCCOCCN=[N+]=[N-])C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])[C@@H](O)C(O)C1O
InChIInChI=1S/C30H55N9O14/c1-46-30-29(45)28(44)27(43)23(53-30)22-34-25(41)3-2-24(40)33-5-8-39(9-13-50-17-15-48-11-6-35-37-31)26(42)4-10-47-14-18-51-20-21-52-19-16-49-12-7-36-38-32/h23,27-30,43-45H,2-22H2,1H3,(H,33,40)(H,34,41)/t23?,27-,28?,29?,30+/m1/s1
InChIKeyAPHSOCXIBAYVJQ-HQOSLZRUSA-N
XLogP-1.61
TPSA310.56 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.82
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethylamino]-4-oxobutanoate
CID 176817145
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
azanide;2-[3-[2-[2-[3-[2-(2-azidoethoxy)ethoxy]propanoyl-[2-[2-[3-(2-chloroethylamino)-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]ethylazanium;chloride
CID 163438316
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]ethylamino]-4-oxobutanoic acid
CID 176817160
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 158746524
6-(propanoylamino)-N,N-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide
CID 170422234
1-[2-[bis[2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylcarbamothioylamino]ethyl]amino]ethyl]-3-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]thiourea
CID 10533592
methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 177044424
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide
CID 90446025
N-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-ethoxypropanamide
CID 171593259

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide?
The IUPAC name of N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide (CID 174111959) is N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide.
What is the SMILES notation for N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide?
The canonical SMILES for N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide is CO[C@H]1OC(CNC(=O)CCC(=O)NCCN(CCOCCOCCN=[N+]=[N-])C(=O)CCOCCOCCOCCOCCN=[N+]=[N-])[C@@H](O)C(O)C1O.
What is the InChIKey of N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide?
The InChIKey is APHSOCXIBAYVJQ-HQOSLZRUSA-N. The full InChI is InChI=1S/C30H55N9O14/c1-46-30-29(45)28(44)27(43)23(53-30)22-34-25(41)3-2-24(40)33-5-8-39(9-13-50-17-15-48-11-6-35-37-31)26(42)4-10-47-14-18-51-20-21-52-19-16-49-12-7-36-38-32/h23,27-30,43-45H,2-22H2,1H3,(H,33,40)(H,34,41)/t23?,27-,28?,29?,30+/m1/s1.
What are the key properties of N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide?
N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide has a molecular weight of 765.82 g/mol, XLogP of -1.61, 33 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-(2-azidoethoxy)ethoxy]ethyl]amino]ethyl]-N'-[[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanediamide is sourced from PubChem (CID 174111959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).