ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate

C31H46N4O6S — CID 10008765

IUPACethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cs1
InChIInChI=1S/C31H46N4O6S/c1-8-40-30(38)29-34-26(18-42-29)23(14-19(2)3)32-27(36)24(15-20(4)5)33-28(37)25(16-21(6)7)35-31(39)41-17-22-12-10-9-11-13-22/h9-13,18-21,23-25H,8,14-17H2,1-7H3,(H,32,36)(H,33,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyHUHILTSKYCYMKF-SDHOMARFSA-N
MW602.80 g/mol
LogP5.40
Rot. Bonds16

About ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate (PubChem CID 10008765) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
PubChem CID10008765
Molecular FormulaC31H46N4O6S
Molecular Weight602.80 g/mol
Exact Mass602.31
IUPAC Nameethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cs1
InChIInChI=1S/C31H46N4O6S/c1-8-40-30(38)29-34-26(18-42-29)23(14-19(2)3)32-27(36)24(15-20(4)5)33-28(37)25(16-21(6)7)35-31(39)41-17-22-12-10-9-11-13-22/h9-13,18-21,23-25H,8,14-17H2,1-7H3,(H,32,36)(H,33,37)(H,35,39)/t23-,24-,25-/m0/s1
InChIKeyHUHILTSKYCYMKF-SDHOMARFSA-N
XLogP5.40
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid
CID 10005990
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate (CID 10008765) is ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cs1.
What is the InChIKey of ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate?
The InChIKey is HUHILTSKYCYMKF-SDHOMARFSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-8-40-30(38)29-34-26(18-42-29)23(14-19(2)3)32-27(36)24(15-20(4)5)33-28(37)25(16-21(6)7)35-31(39)41-17-22-12-10-9-11-13-22/h9-13,18-21,23-25H,8,14-17H2,1-7H3,(H,32,36)(H,33,37)(H,35,39)/t23-,24-,25-/m0/s1.
What are the key properties of ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate has a molecular weight of 602.80 g/mol, XLogP of 5.40, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 10008765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).