tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C27H36N6O4 — CID 59900584

IUPACtert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1c[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3=O)cc12
InChIInChI=1S/C27H36N6O4/c1-17-12-28-22-9-8-19(11-21(17)22)14-29-23(34)16-33-18(2)13-30-24(25(33)35)31-15-20-7-6-10-32(20)26(36)37-27(3,4)5/h8-9,11-13,20,28H,6-7,10,14-16H2,1-5H3,(H,29,34)(H,30,31)/t20-/m0/s1
InChIKeyJQCHDSWTEYGQFG-FQEVSTJZSA-N
MW508.62 g/mol
LogP3.47
Rot. Bonds7

About tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59900584) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID59900584
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nametert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1c[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3=O)cc12
InChIInChI=1S/C27H36N6O4/c1-17-12-28-22-9-8-19(11-21(17)22)14-29-23(34)16-33-18(2)13-30-24(25(33)35)31-15-20-7-6-10-32(20)26(36)37-27(3,4)5/h8-9,11-13,20,28H,6-7,10,14-16H2,1-5H3,(H,29,34)(H,30,31)/t20-/m0/s1
InChIKeyJQCHDSWTEYGQFG-FQEVSTJZSA-N
XLogP3.47
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Ac-D-pro-L-Phe-D-trp-L-Phe-NH2
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Ac-L-Phe-D-trp-L-Phe-D-pro-NH2
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 59900584) is tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is Cc1c[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)c3=O)cc12.
What is the InChIKey of tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JQCHDSWTEYGQFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-17-12-28-22-9-8-19(11-21(17)22)14-29-23(34)16-33-18(2)13-30-24(25(33)35)31-15-20-7-6-10-32(20)26(36)37-27(3,4)5/h8-9,11-13,20,28H,6-7,10,14-16H2,1-5H3,(H,29,34)(H,30,31)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[5-methyl-4-[2-[(3-methyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59900584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).