(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C35H54N8O12 — CID 145300751

IUPAC(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESNC(N)=NCc1ccc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H54N8O12/c36-34(37)40-21-22-13-15-23(16-14-22)30(48)39-20-8-6-9-24(31(49)50)41-28(45)12-4-2-1-3-11-27(44)38-19-7-5-10-25(32(51)52)42-35(55)43-26(33(53)54)17-18-29(46)47/h13-16,24-26H,1-12,17-21H2,(H,38,44)(H,39,48)(H,41,45)(H,46,47)(H,49,50)(H,51,52)(H,53,54)(H4,36,37,40)(H2,42,43,55)/t24?,25?,26-/m0/s1
InChIKeyDEVBJIXUEIHMPX-WNMGUVTHSA-N
MW778.86 g/mol
LogP0.63
Rot. Bonds29

About (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 145300751) has the molecular formula C35H54N8O12 and a molecular weight of 778.86 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID145300751
Molecular FormulaC35H54N8O12
Molecular Weight778.86 g/mol
Exact Mass778.39
IUPAC Name(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESNC(N)=NCc1ccc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H54N8O12/c36-34(37)40-21-22-13-15-23(16-14-22)30(48)39-20-8-6-9-24(31(49)50)41-28(45)12-4-2-1-3-11-27(44)38-19-7-5-10-25(32(51)52)42-35(55)43-26(33(53)54)17-18-29(46)47/h13-16,24-26H,1-12,17-21H2,(H,38,44)(H,39,48)(H,41,45)(H,46,47)(H,49,50)(H,51,52)(H,53,54)(H4,36,37,40)(H2,42,43,55)/t24?,25?,26-/m0/s1
InChIKeyDEVBJIXUEIHMPX-WNMGUVTHSA-N
XLogP0.63
TPSA342.03 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 50.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]carbamoylamino]pentanedioic acid;molecular hydrogen
CID 163863832
(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599883
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 153294140
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 145300751) is (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is NC(N)=NCc1ccc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is DEVBJIXUEIHMPX-WNMGUVTHSA-N. The full InChI is InChI=1S/C35H54N8O12/c36-34(37)40-21-22-13-15-23(16-14-22)30(48)39-20-8-6-9-24(31(49)50)41-28(45)12-4-2-1-3-11-27(44)38-19-7-5-10-25(32(51)52)42-35(55)43-26(33(53)54)17-18-29(46)47/h13-16,24-26H,1-12,17-21H2,(H,38,44)(H,39,48)(H,41,45)(H,46,47)(H,49,50)(H,51,52)(H,53,54)(H4,36,37,40)(H2,42,43,55)/t24?,25?,26-/m0/s1.
What are the key properties of (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 778.86 g/mol, XLogP of 0.63, 29 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 145300751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).