(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid

C39H45N7O16 — CID 163824091

IUPAC(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
SMILESCC#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCCC(=O)c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c1)N=[N+]=[N-]
InChIInChI=1S/C39H45N7O16/c1-2-3-13-41-31(48)21-60-15-16-61-32(45-46-40)22-62-27-7-4-6-23(20-27)35(53)42-14-5-8-30(47)24-17-25(36(54)43-28(38(56)57)9-11-33(49)50)19-26(18-24)37(55)44-29(39(58)59)10-12-34(51)52/h4,6-7,17-20,28-29,32H,5,8-16,21-22H2,1H3,(H,41,48)(H,42,53)(H,43,54)(H,44,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)/t28-,29-,32?/m0/s1
InChIKeyJMTXGTXXDXKNLV-SKQZZFSHSA-N
MW867.82 g/mol
LogP1.36
Rot. Bonds29

About (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid (PubChem CID 163824091) has the molecular formula C39H45N7O16 and a molecular weight of 867.82 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
PubChem CID163824091
Molecular FormulaC39H45N7O16
Molecular Weight867.82 g/mol
Exact Mass867.29
IUPAC Name(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
SMILESCC#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCCC(=O)c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c1)N=[N+]=[N-]
InChIInChI=1S/C39H45N7O16/c1-2-3-13-41-31(48)21-60-15-16-61-32(45-46-40)22-62-27-7-4-6-23(20-27)35(53)42-14-5-8-30(47)24-17-25(36(54)43-28(38(56)57)9-11-33(49)50)19-26(18-24)37(55)44-29(39(58)59)10-12-34(51)52/h4,6-7,17-20,28-29,32H,5,8-16,21-22H2,1H3,(H,41,48)(H,42,53)(H,43,54)(H,44,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)/t28-,29-,32?/m0/s1
InChIKeyJMTXGTXXDXKNLV-SKQZZFSHSA-N
XLogP1.36
TPSA359.12 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.82
LogP ≤ 51.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

Analyze (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
CID 164792384
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
CID 168756251
N-(2-aminoethyl)-3-[2-amino-2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 167024259
N-(2-aminoethyl)-3-(2-azido-2-ethoxyethoxy)benzamide
CID 90399776
2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
CID 169079678
3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 170111225
[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165038179
3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
CID 59771771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid (CID 163824091) is (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid is CC#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCCC(=O)c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c1)N=[N+]=[N-].
What is the InChIKey of (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
The InChIKey is JMTXGTXXDXKNLV-SKQZZFSHSA-N. The full InChI is InChI=1S/C39H45N7O16/c1-2-3-13-41-31(48)21-60-15-16-61-32(45-46-40)22-62-27-7-4-6-23(20-27)35(53)42-14-5-8-30(47)24-17-25(36(54)43-28(38(56)57)9-11-33(49)50)19-26(18-24)37(55)44-29(39(58)59)10-12-34(51)52/h4,6-7,17-20,28-29,32H,5,8-16,21-22H2,1H3,(H,41,48)(H,42,53)(H,43,54)(H,44,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)/t28-,29-,32?/m0/s1.
What are the key properties of (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid has a molecular weight of 867.82 g/mol, XLogP of 1.36, 29 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 163824091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).