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]oxybutyl phosphate

C41H55N6Na2O9PS2 — CID 42637659

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]oxybutyl phosphate
SMILESCCCC(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/C41H57N6O9PS2.2Na/c1-7-14-36(56-57(51,52)53)55-35(34(20-30-17-12-9-13-18-30)45-41(50)54-24-33-22-42-26-59-33)21-31(19-29-15-10-8-11-16-29)43-38(48)37(27(2)3)46-40(49)47(6)23-32-25-58-39(44-32)28(4)5;;/h8-13,15-18,22,25-28,31,34-37H,7,14,19-21,23-24H2,1-6H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36?,37-;;/m0../s1
InChIKeySDTYFUNTCZXICE-YJLMQUKMSA-L
MW917.01 g/mol
LogP-0.09
Rot. Bonds23

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]oxybutyl 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]oxybutyl phosphate (PubChem CID 42637659) has the molecular formula C41H55N6Na2O9PS2 and a molecular weight of 917.01 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]oxybutyl 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]oxybutyl phosphate
PubChem CID42637659
Molecular FormulaC41H55N6Na2O9PS2
Molecular Weight917.01 g/mol
Exact Mass916.30
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]oxybutyl phosphate
SMILESCCCC(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/C41H57N6O9PS2.2Na/c1-7-14-36(56-57(51,52)53)55-35(34(20-30-17-12-9-13-18-30)45-41(50)54-24-33-22-42-26-59-33)21-31(19-29-15-10-8-11-16-29)43-38(48)37(27(2)3)46-40(49)47(6)23-32-25-58-39(44-32)28(4)5;;/h8-13,15-18,22,25-28,31,34-37H,7,14,19-21,23-24H2,1-6H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36?,37-;;/m0../s1
InChIKeySDTYFUNTCZXICE-YJLMQUKMSA-L
XLogP-0.09
TPSA207.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.01
LogP ≤ 5-0.09
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]oxybutyl 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]oxybutyl 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]oxybutyl phosphate (CID 42637659) 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]oxybutyl 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]oxybutyl 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]oxybutyl phosphate is CCCC(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]oxybutyl phosphate?
The InChIKey is SDTYFUNTCZXICE-YJLMQUKMSA-L. The full InChI is InChI=1S/C41H57N6O9PS2.2Na/c1-7-14-36(56-57(51,52)53)55-35(34(20-30-17-12-9-13-18-30)45-41(50)54-24-33-22-42-26-59-33)21-31(19-29-15-10-8-11-16-29)43-38(48)37(27(2)3)46-40(49)47(6)23-32-25-58-39(44-32)28(4)5;;/h8-13,15-18,22,25-28,31,34-37H,7,14,19-21,23-24H2,1-6H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31-,34-,35-,36?,37-;;/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]oxybutyl 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]oxybutyl phosphate has a molecular weight of 917.01 g/mol, XLogP of -0.09, 23 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]oxybutyl phosphate is sourced from PubChem (CID 42637659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).