[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate

C31H54N6O8S — CID 59166655

IUPAC[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate
SMILESCCNC(=O)OC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C31H54N6O8S/c1-10-32-30(42)44-14-23(36-31(43)45-15-25-34-21(9)16-46-25)28(40)35-22(11-17(2)3)24(38)12-20(8)27(39)37-26(19(6)7)29(41)33-13-18(4)5/h16-20,22-24,26,38H,10-15H2,1-9H3,(H,32,42)(H,33,41)(H,35,40)(H,36,43)(H,37,39)/t20-,22+,23+,24+,26+/m1/s1
InChIKeyDZTJPGAQBWRYMU-GQYOZWOXSA-N
MW670.87 g/mol
LogP2.62
Rot. Bonds19

About [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate

[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate (PubChem CID 59166655) has the molecular formula C31H54N6O8S and a molecular weight of 670.87 g/mol. Its IUPAC name is [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate.

Molecular Properties

Compound Name[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate
PubChem CID59166655
Molecular FormulaC31H54N6O8S
Molecular Weight670.87 g/mol
Exact Mass670.37
IUPAC Name[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate
SMILESCCNC(=O)OC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C31H54N6O8S/c1-10-32-30(42)44-14-23(36-31(43)45-15-25-34-21(9)16-46-25)28(40)35-22(11-17(2)3)24(38)12-20(8)27(39)37-26(19(6)7)29(41)33-13-18(4)5/h16-20,22-24,26,38H,10-15H2,1-9H3,(H,32,42)(H,33,41)(H,35,40)(H,36,43)(H,37,39)/t20-,22+,23+,24+,26+/m1/s1
InChIKeyDZTJPGAQBWRYMU-GQYOZWOXSA-N
XLogP2.62
TPSA197.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate?
The IUPAC name of [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate (CID 59166655) is [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate.
What is the SMILES notation for [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate?
The canonical SMILES for [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate is CCNC(=O)OC[C@H](NC(=O)OCc1nc(C)cs1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C.
What is the InChIKey of [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate?
The InChIKey is DZTJPGAQBWRYMU-GQYOZWOXSA-N. The full InChI is InChI=1S/C31H54N6O8S/c1-10-32-30(42)44-14-23(36-31(43)45-15-25-34-21(9)16-46-25)28(40)35-22(11-17(2)3)24(38)12-20(8)27(39)37-26(19(6)7)29(41)33-13-18(4)5/h16-20,22-24,26,38H,10-15H2,1-9H3,(H,32,42)(H,33,41)(H,35,40)(H,36,43)(H,37,39)/t20-,22+,23+,24+,26+/m1/s1.
What are the key properties of [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate?
[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate has a molecular weight of 670.87 g/mol, XLogP of 2.62, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl] N-ethylcarbamate is sourced from PubChem (CID 59166655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).