2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C37H50FN9O16 — CID 122631356

IUPAC2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc(-n2cc(CCCF)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C37H50FN9O16/c38-13-5-6-22-19-47(46-45-22)23-17-20(30(52)39-14-3-1-7-24(32(54)55)41-36(62)43-26(34(58)59)9-11-28(48)49)16-21(18-23)31(53)40-15-4-2-8-25(33(56)57)42-37(63)44-27(35(60)61)10-12-29(50)51/h16-19,24-27H,1-15H2,(H,39,52)(H,40,53)(H,48,49)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,41,43,62)(H2,42,44,63)/t24-,25-,26?,27?/m0/s1
InChIKeyWNZFLKWNRZENMM-SJWXKMTISA-N
MW895.85 g/mol
LogP0.11
Rot. Bonds30

About 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631356) has the molecular formula C37H50FN9O16 and a molecular weight of 895.85 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID122631356
Molecular FormulaC37H50FN9O16
Molecular Weight895.85 g/mol
Exact Mass895.34
IUPAC Name2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc(-n2cc(CCCF)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C37H50FN9O16/c38-13-5-6-22-19-47(46-45-22)23-17-20(30(52)39-14-3-1-7-24(32(54)55)41-36(62)43-26(34(58)59)9-11-28(48)49)16-21(18-23)31(53)40-15-4-2-8-25(33(56)57)42-37(63)44-27(35(60)61)10-12-29(50)51/h16-19,24-27H,1-15H2,(H,39,52)(H,40,53)(H,48,49)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,41,43,62)(H2,42,44,63)/t24-,25-,26?,27?/m0/s1
InChIKeyWNZFLKWNRZENMM-SJWXKMTISA-N
XLogP0.11
TPSA394.97 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.85
LogP ≤ 50.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 122631356) is 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc(-n2cc(CCCF)nn2)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is WNZFLKWNRZENMM-SJWXKMTISA-N. The full InChI is InChI=1S/C37H50FN9O16/c38-13-5-6-22-19-47(46-45-22)23-17-20(30(52)39-14-3-1-7-24(32(54)55)41-36(62)43-26(34(58)59)9-11-28(48)49)16-21(18-23)31(53)40-15-4-2-8-25(33(56)57)42-37(63)44-27(35(60)61)10-12-29(50)51/h16-19,24-27H,1-15H2,(H,39,52)(H,40,53)(H,48,49)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,41,43,62)(H2,42,44,63)/t24-,25-,26?,27?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 895.85 g/mol, XLogP of 0.11, 30 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).