tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate

C30H32N6O5 — CID 118368179

IUPACtert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate
SMILESCOC[C@@H](CNC(=O)OCc1ccccc1)Nc1cnc(C#N)c(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H32N6O5/c1-30(2,3)41-29(38)36-24-13-9-8-12-21(24)14-25(36)27-23(15-31)32-17-26(35-27)34-22(19-39-4)16-33-28(37)40-18-20-10-6-5-7-11-20/h5-14,17,22H,16,18-19H2,1-4H3,(H,33,37)(H,34,35)/t22-/m1/s1
InChIKeyDKCVWXCVNVHMKN-JOCHJYFZSA-N
MW556.62 g/mol
LogP5.11
Rot. Bonds9

About tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate

tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate (PubChem CID 118368179) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate
PubChem CID118368179
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Nametert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate
SMILESCOC[C@@H](CNC(=O)OCc1ccccc1)Nc1cnc(C#N)c(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H32N6O5/c1-30(2,3)41-29(38)36-24-13-9-8-12-21(24)14-25(36)27-23(15-31)32-17-26(35-27)34-22(19-39-4)16-33-28(37)40-18-20-10-6-5-7-11-20/h5-14,17,22H,16,18-19H2,1-4H3,(H,33,37)(H,34,35)/t22-/m1/s1
InChIKeyDKCVWXCVNVHMKN-JOCHJYFZSA-N
XLogP5.11
TPSA140.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl N-[(2R)-2-[[5-carbamoyl-6-(1H-indol-2-yl)pyrazin-2-yl]amino]-3-methoxypropyl]carbamate
CID 140777745
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
benzyl N-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731707
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-ylpropyl]carbamate
CID 50986379
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate (CID 118368179) is tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate is COC[C@@H](CNC(=O)OCc1ccccc1)Nc1cnc(C#N)c(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate?
The InChIKey is DKCVWXCVNVHMKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-30(2,3)41-29(38)36-24-13-9-8-12-21(24)14-25(36)27-23(15-31)32-17-26(35-27)34-22(19-39-4)16-33-28(37)40-18-20-10-6-5-7-11-20/h5-14,17,22H,16,18-19H2,1-4H3,(H,33,37)(H,34,35)/t22-/m1/s1.
What are the key properties of tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate?
tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-cyano-6-[[(2R)-1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 118368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).