methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate

C31H51N3O8 — CID 15454819

IUPACmethyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)NC(=O)[C@@H](CO)[C@H](COCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H51N3O8/c1-20(2)14-23(15-28(37)40-8)32-29(38)24(17-35)26(19-41-18-22-12-10-9-11-13-22)33-27(36)16-25(21(3)4)34-30(39)42-31(5,6)7/h9-13,20-21,23-26,35H,14-19H2,1-8H3,(H,32,38)(H,33,36)(H,34,39)/t23-,24-,25+,26-/m0/s1
InChIKeyZONVCXNVCPWCLN-SSUZURRFSA-N
MW593.76 g/mol
LogP3.33
Rot. Bonds17

About methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate

methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate (PubChem CID 15454819) has the molecular formula C31H51N3O8 and a molecular weight of 593.76 g/mol. Its IUPAC name is methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate
PubChem CID15454819
Molecular FormulaC31H51N3O8
Molecular Weight593.76 g/mol
Exact Mass593.37
IUPAC Namemethyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)NC(=O)[C@@H](CO)[C@H](COCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H51N3O8/c1-20(2)14-23(15-28(37)40-8)32-29(38)24(17-35)26(19-41-18-22-12-10-9-11-13-22)33-27(36)16-25(21(3)4)34-30(39)42-31(5,6)7/h9-13,20-21,23-26,35H,14-19H2,1-8H3,(H,32,38)(H,33,36)(H,34,39)/t23-,24-,25+,26-/m0/s1
InChIKeyZONVCXNVCPWCLN-SSUZURRFSA-N
XLogP3.33
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.76
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate with MolForge

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Related Compounds

(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-3-[[(3R)-3-[[(3S)-3-[[(3R)-4-benzylsulfanyl-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
CID 100950813
methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 102077086
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
methyl (3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[[(3S)-3-[methyl-[(3S)-5-methyl-3-[[(3S)-3-[[(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]amino]hexanoate
CID 102446280
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
CID 59347976
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate (CID 15454819) is methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)NC(=O)[C@@H](CO)[C@H](COCc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate?
The InChIKey is ZONVCXNVCPWCLN-SSUZURRFSA-N. The full InChI is InChI=1S/C31H51N3O8/c1-20(2)14-23(15-28(37)40-8)32-29(38)24(17-35)26(19-41-18-22-12-10-9-11-13-22)33-27(36)16-25(21(3)4)34-30(39)42-31(5,6)7/h9-13,20-21,23-26,35H,14-19H2,1-8H3,(H,32,38)(H,33,36)(H,34,39)/t23-,24-,25+,26-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate?
methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate has a molecular weight of 593.76 g/mol, XLogP of 3.33, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate is sourced from PubChem (CID 15454819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).