(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C40H43N4O19P — CID 57392577

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C40H43N4O19P/c45-21-6-9-24-30(17-21)63-31-18-22(46)7-10-25(31)35(24)23-8-5-20(16-26(23)37(52)53)36(51)41-15-3-1-2-4-32(47)42-27(38(54)55)11-13-33(48)43-29(40(58)59)19-62-64(60,61)44-28(39(56)57)12-14-34(49)50/h5-10,16-18,27-29,45H,1-4,11-15,19H2,(H,41,51)(H,42,47)(H,43,48)(H,49,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,60,61)/t27-,28-,29-/m0/s1
InChIKeyLRCJBPMQILICBJ-AWCRTANDSA-N
MW914.77 g/mol
LogP2.20
Rot. Bonds25

About (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 57392577) has the molecular formula C40H43N4O19P and a molecular weight of 914.77 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID57392577
Molecular FormulaC40H43N4O19P
Molecular Weight914.77 g/mol
Exact Mass914.23
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C40H43N4O19P/c45-21-6-9-24-30(17-21)63-31-18-22(46)7-10-25(31)35(24)23-8-5-20(16-26(23)37(52)53)36(51)41-15-3-1-2-4-32(47)42-27(38(54)55)11-13-33(48)43-29(40(58)59)19-62-64(60,61)44-28(39(56)57)12-14-34(49)50/h5-10,16-18,27-29,45H,1-4,11-15,19H2,(H,41,51)(H,42,47)(H,43,48)(H,49,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,60,61)/t27-,28-,29-/m0/s1
InChIKeyLRCJBPMQILICBJ-AWCRTANDSA-N
XLogP2.20
TPSA382.80 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.77
LogP ≤ 52.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 57392577) is (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is LRCJBPMQILICBJ-AWCRTANDSA-N. The full InChI is InChI=1S/C40H43N4O19P/c45-21-6-9-24-30(17-21)63-31-18-22(46)7-10-25(31)35(24)23-8-5-20(16-26(23)37(52)53)36(51)41-15-3-1-2-4-32(47)42-27(38(54)55)11-13-33(48)43-29(40(58)59)19-62-64(60,61)44-28(39(56)57)12-14-34(49)50/h5-10,16-18,27-29,45H,1-4,11-15,19H2,(H,41,51)(H,42,47)(H,43,48)(H,49,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,44,60,61)/t27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 914.77 g/mol, XLogP of 2.20, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 57392577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).