benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C37H42FN5O4 — CID 66890152

IUPACbenzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2ccc3cc(F)ccc32)c1)C1CCCCC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H42FN5O4/c1-25(41(2)37(46)47-24-26-10-5-3-6-11-26)35(44)40-34(27-12-7-4-8-13-27)36(45)43-20-9-14-31(43)28-17-19-39-33(23-28)42-21-18-29-22-30(38)15-16-32(29)42/h3,5-6,10-11,15-19,21-23,25,27,31,34H,4,7-9,12-14,20,24H2,1-2H3,(H,40,44)/t25-,31-,34-/m0/s1
InChIKeyGEJTZUDPYQYVQV-DYYNRBQXSA-N
MW639.77 g/mol
LogP6.55
Rot. Bonds9

About benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 66890152) has the molecular formula C37H42FN5O4 and a molecular weight of 639.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID66890152
Molecular FormulaC37H42FN5O4
Molecular Weight639.77 g/mol
Exact Mass639.32
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2ccc3cc(F)ccc32)c1)C1CCCCC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H42FN5O4/c1-25(41(2)37(46)47-24-26-10-5-3-6-11-26)35(44)40-34(27-12-7-4-8-13-27)36(45)43-20-9-14-31(43)28-17-19-39-33(23-28)42-21-18-29-22-30(38)15-16-32(29)42/h3,5-6,10-11,15-19,21-23,25,27,31,34H,4,7-9,12-14,20,24H2,1-2H3,(H,40,44)/t25-,31-,34-/m0/s1
InChIKeyGEJTZUDPYQYVQV-DYYNRBQXSA-N
XLogP6.55
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 66890152) is benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2ccc3cc(F)ccc32)c1)C1CCCCC1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is GEJTZUDPYQYVQV-DYYNRBQXSA-N. The full InChI is InChI=1S/C37H42FN5O4/c1-25(41(2)37(46)47-24-26-10-5-3-6-11-26)35(44)40-34(27-12-7-4-8-13-27)36(45)43-20-9-14-31(43)28-17-19-39-33(23-28)42-21-18-29-22-30(38)15-16-32(29)42/h3,5-6,10-11,15-19,21-23,25,27,31,34H,4,7-9,12-14,20,24H2,1-2H3,(H,40,44)/t25-,31-,34-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 639.77 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(5-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66890152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).