potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C34H31KN3O18P — CID 57396056

IUPACpotassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(=O)O)C(=O)O)C(=O)O.[K+]
InChIInChI=1S/C34H32N3O18P.K/c38-16-2-5-19-25(12-16)55-26-13-17(39)3-6-20(26)29(19)18-4-1-15(11-21(18)31(44)45)30(43)36-22(32(46)47)7-9-27(40)35-24(34(50)51)14-54-56(52,53)37-23(33(48)49)8-10-28(41)42;/h1-6,11-13,22-24,38H,7-10,14H2,(H,35,40)(H,36,43)(H,41,42)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,37,52,53);/q;+1/p-1/t22-,23-,24-;/m0./s1
InChIKeyOPNBSEDPYKSFBK-NYTZCTPBSA-M
MW839.70 g/mol
LogP-2.80
Rot. Bonds19

About potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 57396056) has the molecular formula C34H31KN3O18P and a molecular weight of 839.70 g/mol. Its IUPAC name is potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namepotassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID57396056
Molecular FormulaC34H31KN3O18P
Molecular Weight839.70 g/mol
Exact Mass839.10
IUPAC Namepotassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(=O)O)C(=O)O)C(=O)O.[K+]
InChIInChI=1S/C34H32N3O18P.K/c38-16-2-5-19-25(12-16)55-26-13-17(39)3-6-20(26)29(19)18-4-1-15(11-21(18)31(44)45)30(43)36-22(32(46)47)7-9-27(40)35-24(34(50)51)14-54-56(52,53)37-23(33(48)49)8-10-28(41)42;/h1-6,11-13,22-24,38H,7-10,14H2,(H,35,40)(H,36,43)(H,41,42)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,37,52,53);/q;+1/p-1/t22-,23-,24-;/m0./s1
InChIKeyOPNBSEDPYKSFBK-NYTZCTPBSA-M
XLogP-2.80
TPSA356.53 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.70
LogP ≤ 5-2.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 57396056) is potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(=O)O)C(=O)O)C(=O)O.[K+].
What is the InChIKey of potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is OPNBSEDPYKSFBK-NYTZCTPBSA-M. The full InChI is InChI=1S/C34H32N3O18P.K/c38-16-2-5-19-25(12-16)55-26-13-17(39)3-6-20(26)29(19)18-4-1-15(11-21(18)31(44)45)30(43)36-22(32(46)47)7-9-27(40)35-24(34(50)51)14-54-56(52,53)37-23(33(48)49)8-10-28(41)42;/h1-6,11-13,22-24,38H,7-10,14H2,(H,35,40)(H,36,43)(H,41,42)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,37,52,53);/q;+1/p-1/t22-,23-,24-;/m0./s1.
What are the key properties of potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 839.70 g/mol, XLogP of -2.80, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 57396056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).