[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate

C36H45N4O7PS — CID 59570023

IUPAC[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate
SMILESCOP(=O)(OC)Oc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(C(C)C)c1
InChIInChI=1S/C36H45N4O7PS/c1-24(2)30-15-27(16-31(19-30)47-48(44,45-5)46-6)20-37-21-33(41)32(17-26-11-8-7-9-12-26)39-35(42)28-13-10-14-29(18-28)36(43)40(4)22-34-38-25(3)23-49-34/h7-16,18-19,23-24,32-33,37,41H,17,20-22H2,1-6H3,(H,39,42)/t32-,33+/m0/s1
InChIKeyLGVVGPUEYWYQHC-JHOUSYSJSA-N
MW708.82 g/mol
LogP6.12
Rot. Bonds17

About [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate

[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate (PubChem CID 59570023) has the molecular formula C36H45N4O7PS and a molecular weight of 708.82 g/mol. Its IUPAC name is [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate.

Molecular Properties

Compound Name[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate
PubChem CID59570023
Molecular FormulaC36H45N4O7PS
Molecular Weight708.82 g/mol
Exact Mass708.27
IUPAC Name[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate
SMILESCOP(=O)(OC)Oc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(C(C)C)c1
InChIInChI=1S/C36H45N4O7PS/c1-24(2)30-15-27(16-31(19-30)47-48(44,45-5)46-6)20-37-21-33(41)32(17-26-11-8-7-9-12-26)39-35(42)28-13-10-14-29(18-28)36(43)40(4)22-34-38-25(3)23-49-34/h7-16,18-19,23-24,32-33,37,41H,17,20-22H2,1-6H3,(H,39,42)/t32-,33+/m0/s1
InChIKeyLGVVGPUEYWYQHC-JHOUSYSJSA-N
XLogP6.12
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate with MolForge

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Related Compounds

[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl]-methylcarbamic acid
CID 91425300
1-N-[(2R,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569681
1-N-[(2S,3R)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-propan-2-ylphenyl]methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569887
[3-[[[(2R,3S)-3-[[3-(dimethylamino)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 25176320
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68961065
1-N-[(2S,3R)-4-[(3,4-dimethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570116
1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 25175994
1-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570152
methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
CID 59569975
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-prop-1-en-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569762
5-formyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 89011710
5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570043

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate?
The IUPAC name of [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate (CID 59570023) is [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate.
What is the SMILES notation for [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate?
The canonical SMILES for [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate is COP(=O)(OC)Oc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)cc(C(C)C)c1.
What is the InChIKey of [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate?
The InChIKey is LGVVGPUEYWYQHC-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H45N4O7PS/c1-24(2)30-15-27(16-31(19-30)47-48(44,45-5)46-6)20-37-21-33(41)32(17-26-11-8-7-9-12-26)39-35(42)28-13-10-14-29(18-28)36(43)40(4)22-34-38-25(3)23-49-34/h7-16,18-19,23-24,32-33,37,41H,17,20-22H2,1-6H3,(H,39,42)/t32-,33+/m0/s1.
What are the key properties of [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate?
[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate has a molecular weight of 708.82 g/mol, XLogP of 6.12, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate is sourced from PubChem (CID 59570023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).