2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid

C37H46FN9O18 — CID 122631303

IUPAC2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CC(NC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc(-n2cc(CCCF)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C37H46FN9O18/c38-9-1-2-20-17-47(46-45-20)21-13-18(32(56)39-10-7-26(48)43-24(36(62)63)15-28(50)41-22(34(58)59)3-5-30(52)53)12-19(14-21)33(57)40-11-8-27(49)44-25(37(64)65)16-29(51)42-23(35(60)61)4-6-31(54)55/h12-14,17,22-25H,1-11,15-16H2,(H,39,56)(H,40,57)(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyKGCDJVYLZUKURS-UHFFFAOYSA-N
MW923.82 g/mol
LogP-2.80
Rot. Bonds30

About 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid

2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid (PubChem CID 122631303) has the molecular formula C37H46FN9O18 and a molecular weight of 923.82 g/mol. Its IUPAC name is 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid
PubChem CID122631303
Molecular FormulaC37H46FN9O18
Molecular Weight923.82 g/mol
Exact Mass923.29
IUPAC Name2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CC(NC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc(-n2cc(CCCF)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C37H46FN9O18/c38-9-1-2-20-17-47(46-45-20)21-13-18(32(56)39-10-7-26(48)43-24(36(62)63)15-28(50)41-22(34(58)59)3-5-30(52)53)12-19(14-21)33(57)40-11-8-27(49)44-25(37(64)65)16-29(51)42-23(35(60)61)4-6-31(54)55/h12-14,17,22-25H,1-11,15-16H2,(H,39,56)(H,40,57)(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyKGCDJVYLZUKURS-UHFFFAOYSA-N
XLogP-2.80
TPSA429.11 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.82
LogP ≤ 5-2.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-[[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71511775
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 89418135
2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 122617061
2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123273455
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 122634162
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[(1S)-1-carboxy-5-[[4-[3-[[(5S)-5-carboxy-5-[[1,3-dicarboxypropyl(methyl)carbamoyl]amino]pentyl]amino]-3-oxopropyl]-7-(5-carboxypentylamino)-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155357887
(2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275707
(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 122631252

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid (CID 122631303) is 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)CC(NC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)NC(CC(=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-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid?
The InChIKey is KGCDJVYLZUKURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN9O18/c38-9-1-2-20-17-47(46-45-20)21-13-18(32(56)39-10-7-26(48)43-24(36(62)63)15-28(50)41-22(34(58)59)3-5-30(52)53)12-19(14-21)33(57)40-11-8-27(49)44-25(37(64)65)16-29(51)42-23(35(60)61)4-6-31(54)55/h12-14,17,22-25H,1-11,15-16H2,(H,39,56)(H,40,57)(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid?
2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid has a molecular weight of 923.82 g/mol, XLogP of -2.80, 30 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 122631303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).