tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate

C36H40N2O12S — CID 163236661

IUPACtert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40N2O12S/c1-17(37(9)33(45)49-35(3,4)5)27(39)25-29(41)21-13-11-19(15-23(21)31(25)43)51(47,48)20-12-14-22-24(16-20)32(44)26(30(22)42)28(40)18(2)38(10)34(46)50-36(6,7)8/h11-18,25-26H,1-10H3/t17-,18-,25?,26?/m0/s1
InChIKeyOYESOXVLRWXRHH-NNKNXWDPSA-N
MW724.78 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 163236661) has the molecular formula C36H40N2O12S and a molecular weight of 724.78 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID163236661
Molecular FormulaC36H40N2O12S
Molecular Weight724.78 g/mol
Exact Mass724.23
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40N2O12S/c1-17(37(9)33(45)49-35(3,4)5)27(39)25-29(41)21-13-11-19(15-23(21)31(25)43)51(47,48)20-12-14-22-24(16-20)32(44)26(30(22)42)28(40)18(2)38(10)34(46)50-36(6,7)8/h11-18,25-26H,1-10H3/t17-,18-,25?,26?/m0/s1
InChIKeyOYESOXVLRWXRHH-NNKNXWDPSA-N
XLogP4.16
TPSA195.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate (CID 163236661) is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is OYESOXVLRWXRHH-NNKNXWDPSA-N. The full InChI is InChI=1S/C36H40N2O12S/c1-17(37(9)33(45)49-35(3,4)5)27(39)25-29(41)21-13-11-19(15-23(21)31(25)43)51(47,48)20-12-14-22-24(16-20)32(44)26(30(22)42)28(40)18(2)38(10)34(46)50-36(6,7)8/h11-18,25-26H,1-10H3/t17-,18-,25?,26?/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 724.78 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163236661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).