(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C27H50N5O12P — CID 138719824

IUPAC(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESC[C@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCN)C(=O)O
InChIInChI=1S/C27H50N5O12P/c1-19(9-8-18-44-45(42,43)32-21(27(40)41)13-15-25(36)37)30-24(35)14-12-20(26(38)39)31-23(34)11-5-3-7-17-29-22(33)10-4-2-6-16-28/h19-21H,2-18,28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H,38,39)(H,40,41)(H2,32,42,43)/t19-,20+,21+/m1/s1
InChIKeyMQYYDCICEMDYBF-HKBOAZHASA-N
MW667.69 g/mol
LogP0.84
Rot. Bonds28

About (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 138719824) has the molecular formula C27H50N5O12P and a molecular weight of 667.69 g/mol. Its IUPAC name is (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID138719824
Molecular FormulaC27H50N5O12P
Molecular Weight667.69 g/mol
Exact Mass667.32
IUPAC Name(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESC[C@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCN)C(=O)O
InChIInChI=1S/C27H50N5O12P/c1-19(9-8-18-44-45(42,43)32-21(27(40)41)13-15-25(36)37)30-24(35)14-12-20(26(38)39)31-23(34)11-5-3-7-17-29-22(33)10-4-2-6-16-28/h19-21H,2-18,28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H,38,39)(H,40,41)(H2,32,42,43)/t19-,20+,21+/m1/s1
InChIKeyMQYYDCICEMDYBF-HKBOAZHASA-N
XLogP0.84
TPSA283.78 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 50.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

(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
(2S)-2-(6-acetamidohexanoylamino)-5-[[(1S)-1-carboxy-4-[(1-carboxybutylamino)-hydroxyphosphoryl]oxybutyl]amino]-5-oxopentanoic acid
CID 163775891
2-[[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 168792982
2-[[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-5-methylhexanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138475725
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
18-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 138719824) is (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid is C[C@H](CCCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is MQYYDCICEMDYBF-HKBOAZHASA-N. The full InChI is InChI=1S/C27H50N5O12P/c1-19(9-8-18-44-45(42,43)32-21(27(40)41)13-15-25(36)37)30-24(35)14-12-20(26(38)39)31-23(34)11-5-3-7-17-29-22(33)10-4-2-6-16-28/h19-21H,2-18,28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H,38,39)(H,40,41)(H2,32,42,43)/t19-,20+,21+/m1/s1.
What are the key properties of (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 667.69 g/mol, XLogP of 0.84, 28 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4R)-4-[[(4S)-4-[6-(6-aminohexanoylamino)hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 138719824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).