[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

C39H50N6O5S — CID 25176320

IUPAC[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
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(OC(=O)N(C)C)cc(C(C)C)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C39H50N6O5S/c1-25(2)29-14-28(15-33(20-29)50-39(49)44(6)7)21-40-22-35(46)34(16-27-12-10-9-11-13-27)42-37(47)30-17-31(19-32(18-30)43(4)5)38(48)45(8)23-36-41-26(3)24-51-36/h9-15,17-20,24-25,34-35,40,46H,16,21-23H2,1-8H3,(H,42,47)/t34-,35+/m0/s1
InChIKeyPHLAPQYUCQZQRS-OIDHKYIRSA-N
MW714.93 g/mol
LogP5.47
Rot. Bonds15

About [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

[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 (PubChem CID 25176320) has the molecular formula C39H50N6O5S and a molecular weight of 714.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25176320
Molecular FormulaC39H50N6O5S
Molecular Weight714.93 g/mol
Exact Mass714.36
IUPAC Name[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
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(OC(=O)N(C)C)cc(C(C)C)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C39H50N6O5S/c1-25(2)29-14-28(15-33(20-29)50-39(49)44(6)7)21-40-22-35(46)34(16-27-12-10-9-11-13-27)42-37(47)30-17-31(19-32(18-30)43(4)5)38(48)45(8)23-36-41-26(3)24-51-36/h9-15,17-20,24-25,34-35,40,46H,16,21-23H2,1-8H3,(H,42,47)/t34-,35+/m0/s1
InChIKeyPHLAPQYUCQZQRS-OIDHKYIRSA-N
XLogP5.47
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 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] dimethyl phosphate
CID 59570023
[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
5-(diethylamino)-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 59569811
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
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
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
5-(dimethylamino)-1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]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 59569751
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
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]-5-pyridin-3-ylbenzene-1,3-dicarboxamide
CID 59569837
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(OC(=O)N(C)C)cc(C(C)C)c3)cc(N(C)C)c2)n1.
What is the InChIKey of [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?
The InChIKey is PHLAPQYUCQZQRS-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H50N6O5S/c1-25(2)29-14-28(15-33(20-29)50-39(49)44(6)7)21-40-22-35(46)34(16-27-12-10-9-11-13-27)42-37(47)30-17-31(19-32(18-30)43(4)5)38(48)45(8)23-36-41-26(3)24-51-36/h9-15,17-20,24-25,34-35,40,46H,16,21-23H2,1-8H3,(H,42,47)/t34-,35+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 714.93 g/mol, XLogP of 5.47, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 25176320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).