disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate

C38H49N6Na2O9PS2 — CID 11528029

IUPACdisodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OCOP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+]
InChIInChI=1S/C38H51N6O9PS2.2Na/c1-25(2)34(43-37(46)44(5)20-30-22-55-36(41-30)26(3)4)35(45)40-29(16-27-12-8-6-9-13-27)18-33(52-24-53-54(48,49)50)32(17-28-14-10-7-11-15-28)42-38(47)51-21-31-19-39-23-56-31;;/h6-15,19,22-23,25-26,29,32-34H,16-18,20-21,24H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)(H2,48,49,50);;/q;2*+1/p-2/t29-,32-,33-,34-;;/m0../s1
InChIKeySETHQKIUPYWQPQ-QAHVPSBLSA-L
MW874.93 g/mol
LogP-1.26
Rot. Bonds21

About disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate

disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate (PubChem CID 11528029) has the molecular formula C38H49N6Na2O9PS2 and a molecular weight of 874.93 g/mol. Its IUPAC name is disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate.

Molecular Properties

Compound Namedisodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate
PubChem CID11528029
Molecular FormulaC38H49N6Na2O9PS2
Molecular Weight874.93 g/mol
Exact Mass874.25
IUPAC Namedisodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OCOP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+]
InChIInChI=1S/C38H51N6O9PS2.2Na/c1-25(2)34(43-37(46)44(5)20-30-22-55-36(41-30)26(3)4)35(45)40-29(16-27-12-8-6-9-13-27)18-33(52-24-53-54(48,49)50)32(17-28-14-10-7-11-15-28)42-38(47)51-21-31-19-39-23-56-31;;/h6-15,19,22-23,25-26,29,32-34H,16-18,20-21,24H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)(H2,48,49,50);;/q;2*+1/p-2/t29-,32-,33-,34-;;/m0../s1
InChIKeySETHQKIUPYWQPQ-QAHVPSBLSA-L
XLogP-1.26
TPSA207.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate?
The IUPAC name of disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate (CID 11528029) is disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate.
What is the SMILES notation for disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate?
The canonical SMILES for disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OCOP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+].
What is the InChIKey of disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate?
The InChIKey is SETHQKIUPYWQPQ-QAHVPSBLSA-L. The full InChI is InChI=1S/C38H51N6O9PS2.2Na/c1-25(2)34(43-37(46)44(5)20-30-22-55-36(41-30)26(3)4)35(45)40-29(16-27-12-8-6-9-13-27)18-33(52-24-53-54(48,49)50)32(17-28-14-10-7-11-15-28)42-38(47)51-21-31-19-39-23-56-31;;/h6-15,19,22-23,25-26,29,32-34H,16-18,20-21,24H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)(H2,48,49,50);;/q;2*+1/p-2/t29-,32-,33-,34-;;/m0../s1.
What are the key properties of disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate?
disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate has a molecular weight of 874.93 g/mol, XLogP of -1.26, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate is sourced from PubChem (CID 11528029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).