tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C33H46FN5O4 — CID 67974556

IUPACtert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CN)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H46FN5O4/c1-21(38(5)32(42)43-33(2,3)4)30(40)37-29(22-10-7-6-8-11-22)31(41)39-15-9-12-28(39)25-16-24(19-36-20-25)27-14-13-26(34)17-23(27)18-35/h13-14,16-17,19-22,28-29H,6-12,15,18,35H2,1-5H3,(H,37,40)/t21-,28-,29-/m0/s1
InChIKeyCJLWWQBZYBAQEC-IZKCBNJNSA-N
MW595.76 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67974556) has the molecular formula C33H46FN5O4 and a molecular weight of 595.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID67974556
Molecular FormulaC33H46FN5O4
Molecular Weight595.76 g/mol
Exact Mass595.35
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CN)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H46FN5O4/c1-21(38(5)32(42)43-33(2,3)4)30(40)37-29(22-10-7-6-8-11-22)31(41)39-15-9-12-28(39)25-16-24(19-36-20-25)27-14-13-26(34)17-23(27)18-35/h13-14,16-17,19-22,28-29H,6-12,15,18,35H2,1-5H3,(H,37,40)/t21-,28-,29-/m0/s1
InChIKeyCJLWWQBZYBAQEC-IZKCBNJNSA-N
XLogP5.33
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67974556) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CN)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is CJLWWQBZYBAQEC-IZKCBNJNSA-N. The full InChI is InChI=1S/C33H46FN5O4/c1-21(38(5)32(42)43-33(2,3)4)30(40)37-29(22-10-7-6-8-11-22)31(41)39-15-9-12-28(39)25-16-24(19-36-20-25)27-14-13-26(34)17-23(27)18-35/h13-14,16-17,19-22,28-29H,6-12,15,18,35H2,1-5H3,(H,37,40)/t21-,28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 595.76 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-[2-(aminomethyl)-4-fluorophenyl]-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).