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

C41H57FN10O17 — CID 122631309

IUPAC(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CC(CC(=O)NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C41H57FN10O17/c42-17-5-6-24-22-52(51-50-24)26-11-9-23(10-12-26)35(59)45-25(20-31(53)43-18-3-1-7-27(36(60)61)46-40(68)48-29(38(64)65)13-15-33(55)56)21-32(54)44-19-4-2-8-28(37(62)63)47-41(69)49-30(39(66)67)14-16-34(57)58/h9-12,22,25,27-30H,1-8,13-21H2,(H,43,53)(H,44,54)(H,45,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,46,48,68)(H2,47,49,69)/t25?,27-,28?,29+,30?/m1/s1
InChIKeyYGPDQBSJEYQPTM-FYRBGRSISA-N
MW980.96 g/mol
LogP-0.24
Rot. Bonds34

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

(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631309) has the molecular formula C41H57FN10O17 and a molecular weight of 980.96 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID122631309
Molecular FormulaC41H57FN10O17
Molecular Weight980.96 g/mol
Exact Mass980.39
IUPAC Name(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CC(CC(=O)NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C41H57FN10O17/c42-17-5-6-24-22-52(51-50-24)26-11-9-23(10-12-26)35(59)45-25(20-31(53)43-18-3-1-7-27(36(60)61)46-40(68)48-29(38(64)65)13-15-33(55)56)21-32(54)44-19-4-2-8-28(37(62)63)47-41(69)49-30(39(66)67)14-16-34(57)58/h9-12,22,25,27-30H,1-8,13-21H2,(H,43,53)(H,44,54)(H,45,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,46,48,68)(H2,47,49,69)/t25?,27-,28?,29+,30?/m1/s1
InChIKeyYGPDQBSJEYQPTM-FYRBGRSISA-N
XLogP-0.24
TPSA424.07 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.96
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 (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 122631309) is (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CC(CC(=O)NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YGPDQBSJEYQPTM-FYRBGRSISA-N. The full InChI is InChI=1S/C41H57FN10O17/c42-17-5-6-24-22-52(51-50-24)26-11-9-23(10-12-26)35(59)45-25(20-31(53)43-18-3-1-7-27(36(60)61)46-40(68)48-29(38(64)65)13-15-33(55)56)21-32(54)44-19-4-2-8-28(37(62)63)47-41(69)49-30(39(66)67)14-16-34(57)58/h9-12,22,25,27-30H,1-8,13-21H2,(H,43,53)(H,44,54)(H,45,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,46,48,68)(H2,47,49,69)/t25?,27-,28?,29+,30?/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 980.96 g/mol, XLogP of -0.24, 34 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).