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

C36H55FN10O17 — CID 122631313

IUPAC(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C36H55FN10O17/c37-13-5-6-20-18-47(46-45-20)19-28(50)40-21(16-26(48)38-14-3-1-7-22(31(55)56)41-35(63)43-24(33(59)60)9-11-29(51)52)17-27(49)39-15-4-2-8-23(32(57)58)42-36(64)44-25(34(61)62)10-12-30(53)54/h18,21-25H,1-17,19H2,(H,38,48)(H,39,49)(H,40,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H2,41,43,63)(H2,42,44,64)/t21?,22-,23?,24+,25?/m1/s1
InChIKeyDLADFKYKNBCJDY-GJDXLIQHSA-N
MW918.89 g/mol
LogP-1.84
Rot. Bonds34

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

(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631313) has the molecular formula C36H55FN10O17 and a molecular weight of 918.89 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID122631313
Molecular FormulaC36H55FN10O17
Molecular Weight918.89 g/mol
Exact Mass918.37
IUPAC Name(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C36H55FN10O17/c37-13-5-6-20-18-47(46-45-20)19-28(50)40-21(16-26(48)38-14-3-1-7-22(31(55)56)41-35(63)43-24(33(59)60)9-11-29(51)52)17-27(49)39-15-4-2-8-23(32(57)58)42-36(64)44-25(34(61)62)10-12-30(53)54/h18,21-25H,1-17,19H2,(H,38,48)(H,39,49)(H,40,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H2,41,43,63)(H2,42,44,64)/t21?,22-,23?,24+,25?/m1/s1
InChIKeyDLADFKYKNBCJDY-GJDXLIQHSA-N
XLogP-1.84
TPSA424.07 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.89
LogP ≤ 5-1.84
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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 122631313) is (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]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)Cn1cc(CCCF)nn1)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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is DLADFKYKNBCJDY-GJDXLIQHSA-N. The full InChI is InChI=1S/C36H55FN10O17/c37-13-5-6-20-18-47(46-45-20)19-28(50)40-21(16-26(48)38-14-3-1-7-22(31(55)56)41-35(63)43-24(33(59)60)9-11-29(51)52)17-27(49)39-15-4-2-8-23(32(57)58)42-36(64)44-25(34(61)62)10-12-30(53)54/h18,21-25H,1-17,19H2,(H,38,48)(H,39,49)(H,40,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H2,41,43,63)(H2,42,44,64)/t21?,22-,23?,24+,25?/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-1-carboxy-5-[[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 918.89 g/mol, XLogP of -1.84, 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-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).