methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C34H55N5O9 — CID 11308422

IUPACmethyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCC[C@](CC)(NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C34H55N5O9/c1-9-18-34(10-2,38-30(44)33(6,7)39-32(46)48-21-24-14-12-11-13-15-24)31(45)37-26(16-17-27(41)47-8)29(43)35-23(5)28(42)36-25(20-40)19-22(3)4/h11-15,22-23,25-26,40H,9-10,16-21H2,1-8H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t23-,25-,26-,34-/m0/s1
InChIKeyICAWOJYPTFHYRU-KSTTUFDMSA-N
MW677.84 g/mol
LogP2.22
Rot. Bonds20

About methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 11308422) has the molecular formula C34H55N5O9 and a molecular weight of 677.84 g/mol. Its IUPAC name is methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID11308422
Molecular FormulaC34H55N5O9
Molecular Weight677.84 g/mol
Exact Mass677.40
IUPAC Namemethyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCC[C@](CC)(NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C34H55N5O9/c1-9-18-34(10-2,38-30(44)33(6,7)39-32(46)48-21-24-14-12-11-13-15-24)31(45)37-26(16-17-27(41)47-8)29(43)35-23(5)28(42)36-25(20-40)19-22(3)4/h11-15,22-23,25-26,40H,9-10,16-21H2,1-8H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t23-,25-,26-,34-/m0/s1
InChIKeyICAWOJYPTFHYRU-KSTTUFDMSA-N
XLogP2.22
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
CID 5250035
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 134694219
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 11308422) is methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCC[C@](CC)(NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is ICAWOJYPTFHYRU-KSTTUFDMSA-N. The full InChI is InChI=1S/C34H55N5O9/c1-9-18-34(10-2,38-30(44)33(6,7)39-32(46)48-21-24-14-12-11-13-15-24)31(45)37-26(16-17-27(41)47-8)29(43)35-23(5)28(42)36-25(20-40)19-22(3)4/h11-15,22-23,25-26,40H,9-10,16-21H2,1-8H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t23-,25-,26-,34-/m0/s1.
What are the key properties of methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 677.84 g/mol, XLogP of 2.22, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 11308422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).