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

C39H53FN10O17 — CID 122631367

IUPAC2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(NC(=O)Cn2cc(CCCF)nn2)cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1)C(=O)O)C(=O)O
InChIInChI=1S/C39H53FN10O17/c40-13-5-6-23-19-50(49-48-23)20-29(51)43-24-17-21(32(56)41-14-3-1-7-25(34(58)59)44-38(66)46-27(36(62)63)9-11-30(52)53)16-22(18-24)33(57)42-15-4-2-8-26(35(60)61)45-39(67)47-28(37(64)65)10-12-31(54)55/h16-19,25-28H,1-15,20H2,(H,41,56)(H,42,57)(H,43,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,44,46,66)(H2,45,47,67)/t25-,26-,27?,28?/m0/s1
InChIKeyIJGWAYGEEPCQFJ-DZKOAGKBSA-N
MW952.90 g/mol
LogP-0.24
Rot. Bonds32

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

2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631367) has the molecular formula C39H53FN10O17 and a molecular weight of 952.90 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID122631367
Molecular FormulaC39H53FN10O17
Molecular Weight952.90 g/mol
Exact Mass952.36
IUPAC Name2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(NC(=O)Cn2cc(CCCF)nn2)cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1)C(=O)O)C(=O)O
InChIInChI=1S/C39H53FN10O17/c40-13-5-6-23-19-50(49-48-23)20-29(51)43-24-17-21(32(56)41-14-3-1-7-25(34(58)59)44-38(66)46-27(36(62)63)9-11-30(52)53)16-22(18-24)33(57)42-15-4-2-8-26(35(60)61)45-39(67)47-28(37(64)65)10-12-31(54)55/h16-19,25-28H,1-15,20H2,(H,41,56)(H,42,57)(H,43,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,44,46,66)(H2,45,47,67)/t25-,26-,27?,28?/m0/s1
InChIKeyIJGWAYGEEPCQFJ-DZKOAGKBSA-N
XLogP-0.24
TPSA424.07 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.90
LogP ≤ 5-0.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 122631367) is 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(NC(=O)Cn2cc(CCCF)nn2)cc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is IJGWAYGEEPCQFJ-DZKOAGKBSA-N. The full InChI is InChI=1S/C39H53FN10O17/c40-13-5-6-23-19-50(49-48-23)20-29(51)43-24-17-21(32(56)41-14-3-1-7-25(34(58)59)44-38(66)46-27(36(62)63)9-11-30(52)53)16-22(18-24)33(57)42-15-4-2-8-26(35(60)61)45-39(67)47-28(37(64)65)10-12-31(54)55/h16-19,25-28H,1-15,20H2,(H,41,56)(H,42,57)(H,43,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,44,46,66)(H2,45,47,67)/t25-,26-,27?,28?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-5-[[3-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 952.90 g/mol, XLogP of -0.24, 32 rotatable bonds, 13 hydrogen bond donors, and 14 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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).