methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

C29H49N5O10 — CID 86762377

IUPACmethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C
InChIInChI=1S/C29H49N5O10/c1-11-13-42-16-19(23(36)30-15-21(35)41-10)31-25(38)22(18(3)4)33-26(39)29(8,9)34-24(37)20(17-43-14-12-2)32-27(40)44-28(5,6)7/h11-12,18-20,22H,1-2,13-17H2,3-10H3,(H,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,37)/t19-,20-,22-/m0/s1
InChIKeyBQVLPJPJGUZINY-ONTIZHBOSA-N
MW627.74 g/mol
LogP0.09
Rot. Bonds19

About methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (PubChem CID 86762377) has the molecular formula C29H49N5O10 and a molecular weight of 627.74 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
PubChem CID86762377
Molecular FormulaC29H49N5O10
Molecular Weight627.74 g/mol
Exact Mass627.35
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C
InChIInChI=1S/C29H49N5O10/c1-11-13-42-16-19(23(36)30-15-21(35)41-10)31-25(38)22(18(3)4)33-26(39)29(8,9)34-24(37)20(17-43-14-12-2)32-27(40)44-28(5,6)7/h11-12,18-20,22H,1-2,13-17H2,3-10H3,(H,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,37)/t19-,20-,22-/m0/s1
InChIKeyBQVLPJPJGUZINY-ONTIZHBOSA-N
XLogP0.09
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (CID 86762377) is methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The InChIKey is BQVLPJPJGUZINY-ONTIZHBOSA-N. The full InChI is InChI=1S/C29H49N5O10/c1-11-13-42-16-19(23(36)30-15-21(35)41-10)31-25(38)22(18(3)4)33-26(39)29(8,9)34-24(37)20(17-43-14-12-2)32-27(40)44-28(5,6)7/h11-12,18-20,22H,1-2,13-17H2,3-10H3,(H,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,37)/t19-,20-,22-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate has a molecular weight of 627.74 g/mol, XLogP of 0.09, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is sourced from PubChem (CID 86762377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).