[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate

C27H33N3O5 — CID 70825981

IUPAC[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C27H33N3O5/c1-16(17-5-6-17)35-27(33)29-19-9-7-18(8-10-19)26-25(28)23-12-11-22(34-15-21(32)14-31)13-24(23)30(26)20-3-2-4-20/h7-13,16-17,20-21,31-32H,2-6,14-15,28H2,1H3,(H,29,33)/t16-,21+/m1/s1
InChIKeyRKMKZTIPAXMASS-IERDGZPVSA-N
MW479.58 g/mol
LogP4.69
Rot. Bonds9

About [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate (PubChem CID 70825981) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate
PubChem CID70825981
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C27H33N3O5/c1-16(17-5-6-17)35-27(33)29-19-9-7-18(8-10-19)26-25(28)23-12-11-22(34-15-21(32)14-31)13-24(23)30(26)20-3-2-4-20/h7-13,16-17,20-21,31-32H,2-6,14-15,28H2,1H3,(H,29,33)/t16-,21+/m1/s1
InChIKeyRKMKZTIPAXMASS-IERDGZPVSA-N
XLogP4.69
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate (CID 70825981) is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC[C@@H](O)CO)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is RKMKZTIPAXMASS-IERDGZPVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-16(17-5-6-17)35-27(33)29-19-9-7-18(8-10-19)26-25(28)23-12-11-22(34-15-21(32)14-31)13-24(23)30(26)20-3-2-4-20/h7-13,16-17,20-21,31-32H,2-6,14-15,28H2,1H3,(H,29,33)/t16-,21+/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).