(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

C25H32N6O12 — CID 166451484

IUPAC(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIInChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)/b15-8-/t13-,14-,25+/m0/s1
InChIKeyGRAFKVRBLJRCBH-KBDYOQSBSA-N
MW608.56 g/mol
LogP-2.58
Rot. Bonds16

About (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 166451484) has the molecular formula C25H32N6O12 and a molecular weight of 608.56 g/mol. Its IUPAC name is (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID166451484
Molecular FormulaC25H32N6O12
Molecular Weight608.56 g/mol
Exact Mass608.21
IUPAC Name(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIInChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)/b15-8-/t13-,14-,25+/m0/s1
InChIKeyGRAFKVRBLJRCBH-KBDYOQSBSA-N
XLogP-2.58
TPSA313.29 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 5-2.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
CID 162865924
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379
(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 122517059
(2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid
CID 139493770
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
CID 59122924
2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 140946110
N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide
CID 11354224
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate
CID 11262416
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]propanoyl]amino]pentanamide
CID 89357938
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
CID 57252421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 166451484) is (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid is NC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(=O)O)c2)NC1=O.
What is the InChIKey of (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GRAFKVRBLJRCBH-KBDYOQSBSA-N. The full InChI is InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)/b15-8-/t13-,14-,25+/m0/s1.
What are the key properties of (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 608.56 g/mol, XLogP of -2.58, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 166451484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).