disodium;[2-methyl-1-[(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]oxypropyl] phosphate

C41H55N6Na2O9PS2 — CID 42637931

IUPACdisodium;[2-methyl-1-[(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]oxypropyl] phosphate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OC(OP(=O)([O-])[O-])C(C)C)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+]
InChIInChI=1S/C41H57N6O9PS2.2Na/c1-26(2)36(46-40(49)47(7)22-32-24-58-38(44-32)27(3)4)37(48)43-31(18-29-14-10-8-11-15-29)20-35(55-39(28(5)6)56-57(51,52)53)34(19-30-16-12-9-13-17-30)45-41(50)54-23-33-21-42-25-59-33;;/h8-17,21,24-28,31,34-36,39H,18-20,22-23H2,1-7H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36-,39?;;/m0../s1
InChIKeyGGRCIGVNNZKPJQ-JEMNQOJQSA-L
MW917.01 g/mol
LogP-0.24
Rot. Bonds22

About disodium;[2-methyl-1-[(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]oxypropyl] phosphate

disodium;[2-methyl-1-[(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]oxypropyl] phosphate (PubChem CID 42637931) has the molecular formula C41H55N6Na2O9PS2 and a molecular weight of 917.01 g/mol. Its IUPAC name is disodium;[2-methyl-1-[(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]oxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-methyl-1-[(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]oxypropyl] phosphate
PubChem CID42637931
Molecular FormulaC41H55N6Na2O9PS2
Molecular Weight917.01 g/mol
Exact Mass916.30
IUPAC Namedisodium;[2-methyl-1-[(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]oxypropyl] phosphate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OC(OP(=O)([O-])[O-])C(C)C)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+]
InChIInChI=1S/C41H57N6O9PS2.2Na/c1-26(2)36(46-40(49)47(7)22-32-24-58-38(44-32)27(3)4)37(48)43-31(18-29-14-10-8-11-15-29)20-35(55-39(28(5)6)56-57(51,52)53)34(19-30-16-12-9-13-17-30)45-41(50)54-23-33-21-42-25-59-33;;/h8-17,21,24-28,31,34-36,39H,18-20,22-23H2,1-7H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36-,39?;;/m0../s1
InChIKeyGGRCIGVNNZKPJQ-JEMNQOJQSA-L
XLogP-0.24
TPSA207.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.01
LogP ≤ 5-0.24
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;[2-methyl-1-[(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]oxypropyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[2-methyl-1-[(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]oxypropyl] phosphate?
The IUPAC name of disodium;[2-methyl-1-[(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]oxypropyl] phosphate (CID 42637931) is disodium;[2-methyl-1-[(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]oxypropyl] phosphate.
What is the SMILES notation for disodium;[2-methyl-1-[(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]oxypropyl] phosphate?
The canonical SMILES for disodium;[2-methyl-1-[(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]oxypropyl] phosphate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OC(OP(=O)([O-])[O-])C(C)C)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.[Na+].[Na+].
What is the InChIKey of disodium;[2-methyl-1-[(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]oxypropyl] phosphate?
The InChIKey is GGRCIGVNNZKPJQ-JEMNQOJQSA-L. The full InChI is InChI=1S/C41H57N6O9PS2.2Na/c1-26(2)36(46-40(49)47(7)22-32-24-58-38(44-32)27(3)4)37(48)43-31(18-29-14-10-8-11-15-29)20-35(55-39(28(5)6)56-57(51,52)53)34(19-30-16-12-9-13-17-30)45-41(50)54-23-33-21-42-25-59-33;;/h8-17,21,24-28,31,34-36,39H,18-20,22-23H2,1-7H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36-,39?;;/m0../s1.
What are the key properties of disodium;[2-methyl-1-[(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]oxypropyl] phosphate?
disodium;[2-methyl-1-[(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]oxypropyl] phosphate has a molecular weight of 917.01 g/mol, XLogP of -0.24, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-methyl-1-[(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]oxypropyl] phosphate is sourced from PubChem (CID 42637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).