2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C58H83N19O21 — CID 155322998

IUPAC2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCCCCC(=O)NCc1cn(CCCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C58H83N19O21/c1-2-3-9-44(78)63-27-35-28-77(76-75-35)20-7-5-10-45(79)67-36(11-15-46(80)81)51(89)71-42(22-33-25-60-30-65-33)54(92)69-38(13-17-48(84)85)53(91)72-43(23-34-26-61-31-66-34)55(93)68-37(12-16-47(82)83)52(90)70-41(21-32-24-59-29-64-32)50(88)62-19-6-4-8-39(56(94)95)73-58(98)74-40(57(96)97)14-18-49(86)87/h24-26,28-31,36-43H,2-23,27H2,1H3,(H,59,64)(H,60,65)(H,61,66)(H,62,88)(H,63,78)(H,67,79)(H,68,93)(H,69,92)(H,70,90)(H,71,89)(H,72,91)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,94,95)(H,96,97)(H2,73,74,98)
InChIKeyLJZORCGEXDSMMS-UHFFFAOYSA-N
MW1382.41 g/mol
LogP-2.99
Rot. Bonds49

About 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 155322998) has the molecular formula C58H83N19O21 and a molecular weight of 1382.41 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID155322998
Molecular FormulaC58H83N19O21
Molecular Weight1382.41 g/mol
Exact Mass1381.60
IUPAC Name2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCCCCC(=O)NCc1cn(CCCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C58H83N19O21/c1-2-3-9-44(78)63-27-35-28-77(76-75-35)20-7-5-10-45(79)67-36(11-15-46(80)81)51(89)71-42(22-33-25-60-30-65-33)54(92)69-38(13-17-48(84)85)53(91)72-43(23-34-26-61-31-66-34)55(93)68-37(12-16-47(82)83)52(90)70-41(21-32-24-59-29-64-32)50(88)62-19-6-4-8-39(56(94)95)73-58(98)74-40(57(96)97)14-18-49(86)87/h24-26,28-31,36-43H,2-23,27H2,1H3,(H,59,64)(H,60,65)(H,61,66)(H,62,88)(H,63,78)(H,67,79)(H,68,93)(H,69,92)(H,70,90)(H,71,89)(H,72,91)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,94,95)(H,96,97)(H2,73,74,98)
InChIKeyLJZORCGEXDSMMS-UHFFFAOYSA-N
XLogP-2.99
TPSA614.48 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.41
LogP ≤ 5-2.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175980339
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
CID 146155989
(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175986335
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(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)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 53386143
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
CID 172866680
(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71586249
2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid
CID 18305576

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 155322998) is 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CCCCC(=O)NCc1cn(CCCCC(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nn1.
What is the InChIKey of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is LJZORCGEXDSMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H83N19O21/c1-2-3-9-44(78)63-27-35-28-77(76-75-35)20-7-5-10-45(79)67-36(11-15-46(80)81)51(89)71-42(22-33-25-60-30-65-33)54(92)69-38(13-17-48(84)85)53(91)72-43(23-34-26-61-31-66-34)55(93)68-37(12-16-47(82)83)52(90)70-41(21-32-24-59-29-64-32)50(88)62-19-6-4-8-39(56(94)95)73-58(98)74-40(57(96)97)14-18-49(86)87/h24-26,28-31,36-43H,2-23,27H2,1H3,(H,59,64)(H,60,65)(H,61,66)(H,62,88)(H,63,78)(H,67,79)(H,68,93)(H,69,92)(H,70,90)(H,71,89)(H,72,91)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,94,95)(H,96,97)(H2,73,74,98).
What are the key properties of 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1382.41 g/mol, XLogP of -2.99, 49 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155322998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).