disodium;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]oxyethyl phosphate

C39H51N6Na2O9PS2 — CID 42637858

IUPACdisodium;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]oxyethyl phosphate
SMILESCC(O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C39H53N6O9PS2.2Na/c1-25(2)35(44-38(47)45(6)21-31-23-56-37(42-31)26(3)4)36(46)41-30(17-28-13-9-7-10-14-28)19-34(53-27(5)54-55(49,50)51)33(18-29-15-11-8-12-16-29)43-39(48)52-22-32-20-40-24-57-32;;/h7-16,20,23-27,30,33-35H,17-19,21-22H2,1-6H3,(H,41,46)(H,43,48)(H,44,47)(H2,49,50,51);;/q;2*+1/p-2/t27?,30-,33-,34-,35-;;/m0../s1
InChIKeySURMSOOUZNMGCW-NMEYPIGLSA-L
MW888.96 g/mol
LogP-0.87
Rot. Bonds21

About disodium;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]oxyethyl phosphate

disodium;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]oxyethyl phosphate (PubChem CID 42637858) has the molecular formula C39H51N6Na2O9PS2 and a molecular weight of 888.96 g/mol. Its IUPAC name is disodium;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]oxyethyl phosphate.

Molecular Properties

Compound Namedisodium;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]oxyethyl phosphate
PubChem CID42637858
Molecular FormulaC39H51N6Na2O9PS2
Molecular Weight888.96 g/mol
Exact Mass888.27
IUPAC Namedisodium;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]oxyethyl phosphate
SMILESCC(O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C39H53N6O9PS2.2Na/c1-25(2)35(44-38(47)45(6)21-31-23-56-37(42-31)26(3)4)36(46)41-30(17-28-13-9-7-10-14-28)19-34(53-27(5)54-55(49,50)51)33(18-29-15-11-8-12-16-29)43-39(48)52-22-32-20-40-24-57-32;;/h7-16,20,23-27,30,33-35H,17-19,21-22H2,1-6H3,(H,41,46)(H,43,48)(H,44,47)(H2,49,50,51);;/q;2*+1/p-2/t27?,30-,33-,34-,35-;;/m0../s1
InChIKeySURMSOOUZNMGCW-NMEYPIGLSA-L
XLogP-0.87
TPSA207.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.96
LogP ≤ 5-0.87
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;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]oxyethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;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]oxyethyl phosphate?
The IUPAC name of disodium;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]oxyethyl phosphate (CID 42637858) is disodium;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]oxyethyl phosphate.
What is the SMILES notation for disodium;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]oxyethyl phosphate?
The canonical SMILES for disodium;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]oxyethyl phosphate is CC(O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;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]oxyethyl phosphate?
The InChIKey is SURMSOOUZNMGCW-NMEYPIGLSA-L. The full InChI is InChI=1S/C39H53N6O9PS2.2Na/c1-25(2)35(44-38(47)45(6)21-31-23-56-37(42-31)26(3)4)36(46)41-30(17-28-13-9-7-10-14-28)19-34(53-27(5)54-55(49,50)51)33(18-29-15-11-8-12-16-29)43-39(48)52-22-32-20-40-24-57-32;;/h7-16,20,23-27,30,33-35H,17-19,21-22H2,1-6H3,(H,41,46)(H,43,48)(H,44,47)(H2,49,50,51);;/q;2*+1/p-2/t27?,30-,33-,34-,35-;;/m0../s1.
What are the key properties of disodium;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]oxyethyl phosphate?
disodium;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]oxyethyl phosphate has a molecular weight of 888.96 g/mol, XLogP of -0.87, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;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]oxyethyl phosphate is sourced from PubChem (CID 42637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).