(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

C58H90N14O20 — CID 163863832

IUPAC(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
SMILESCc1cc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.Cc1cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.[H][H]
InChIInChI=1S/C36H56N8O12.C22H32N6O8.H2/c1-22-20-23(14-15-24(22)21-41-35(37)38)31(49)40-19-9-7-10-25(32(50)51)42-29(46)13-5-3-2-4-12-28(45)39-18-8-6-11-26(33(52)53)43-36(56)44-27(34(54)55)16-17-30(47)48;1-12-10-13(5-6-14(12)11-26-21(23)24)18(31)25-9-3-2-4-15(19(32)33)27-22(36)28-16(20(34)35)7-8-17(29)30;/h14-15,20,25-27H,2-13,16-19,21H2,1H3,(H,39,45)(H,40,49)(H,42,46)(H,47,48)(H,50,51)(H,52,53)(H,54,55)(H4,37,38,41)(H2,43,44,56);5-6,10,15-16H,2-4,7-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H4,23,24,26)(H2,27,28,36);1H/t25?,26-,27-;15-,16-;/m00./s1
InChIKeyPEWOEIDUMRPQIT-PCQLEIRISA-N
MW1303.44 g/mol
LogP0.92
Rot. Bonds44

About (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

(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 (PubChem CID 163863832) has the molecular formula C58H90N14O20 and a molecular weight of 1303.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163863832
Molecular FormulaC58H90N14O20
Molecular Weight1303.44 g/mol
Exact Mass1302.65
IUPAC Name(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
SMILESCc1cc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.Cc1cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.[H][H]
InChIInChI=1S/C36H56N8O12.C22H32N6O8.H2/c1-22-20-23(14-15-24(22)21-41-35(37)38)31(49)40-19-9-7-10-25(32(50)51)42-29(46)13-5-3-2-4-12-28(45)39-18-8-6-11-26(33(52)53)43-36(56)44-27(34(54)55)16-17-30(47)48;1-12-10-13(5-6-14(12)11-26-21(23)24)18(31)25-9-3-2-4-15(19(32)33)27-22(36)28-16(20(34)35)7-8-17(29)30;/h14-15,20,25-27H,2-13,16-19,21H2,1H3,(H,39,45)(H,40,49)(H,42,46)(H,47,48)(H,50,51)(H,52,53)(H,54,55)(H4,37,38,41)(H2,43,44,56);5-6,10,15-16H,2-4,7-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H4,23,24,26)(H2,27,28,36);1H/t25?,26-,27-;15-,16-;/m00./s1
InChIKeyPEWOEIDUMRPQIT-PCQLEIRISA-N
XLogP0.92
TPSA588.56 Ų
H-Bond Donors19
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.44
LogP ≤ 50.92
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1015

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599883
(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
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
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-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
CID 90951618

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.Cc1cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1CN=C(N)N.[H][H].
What is the InChIKey of (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?
The InChIKey is PEWOEIDUMRPQIT-PCQLEIRISA-N. The full InChI is InChI=1S/C36H56N8O12.C22H32N6O8.H2/c1-22-20-23(14-15-24(22)21-41-35(37)38)31(49)40-19-9-7-10-25(32(50)51)42-29(46)13-5-3-2-4-12-28(45)39-18-8-6-11-26(33(52)53)43-36(56)44-27(34(54)55)16-17-30(47)48;1-12-10-13(5-6-14(12)11-26-21(23)24)18(31)25-9-3-2-4-15(19(32)33)27-22(36)28-16(20(34)35)7-8-17(29)30;/h14-15,20,25-27H,2-13,16-19,21H2,1H3,(H,39,45)(H,40,49)(H,42,46)(H,47,48)(H,50,51)(H,52,53)(H,54,55)(H4,37,38,41)(H2,43,44,56);5-6,10,15-16H,2-4,7-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H4,23,24,26)(H2,27,28,36);1H/t25?,26-,27-;15-,16-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 1303.44 g/mol, XLogP of 0.92, 44 rotatable bonds, 19 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163863832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).