tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate

C56H67N9O5 — CID 142042713

About tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 142042713) has the molecular formula C56H67N9O5 and a molecular weight of 946.21 g/mol. Its IUPAC name is tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 142042713
• Molecular Formula: C56H67N9O5
• Molecular Weight: 946.21 g/mol
• Exact Mass: 945.53
• IUPAC Name: tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC(=O)NC2C(c3cncc(CC4c5ccccc5CCC4NC(=O)CN4CCC(NC(=O)Nc5ccccc5)C4)c3)Cc3ccccc3C2Cc2cccnc2)C1
• InChI: InChI=1S/C56H67N9O5/c1-56(2,3)70-55(69)61-44-22-25-65(34-44)36-52(67)63-53-47(29-40-14-8-10-18-46(40)49(53)27-37-12-11-23-57-30-37)41-26-38(31-58-32-41)28-48-45-17-9-7-13-39(45)19-20-50(48)62-51(66)35-64-24-21-43(33-64)60-54(68)59-42-15-5-4-6-16-42/h4-18,23,26,30-32,43-44,47-50,53H,19-22,24-25,27-29,33-36H2,1-3H3,(H,61,69)(H,62,66)(H,63,67)(H2,59,60,68)
• InChIKey: MXCXGCZIBXDXSB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 169.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.21
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate (CID 142042713) is tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)NC2C(c3cncc(CC4c5ccccc5CCC4NC(=O)CN4CCC(NC(=O)Nc5ccccc5)C4)c3)Cc3ccccc3C2Cc2cccnc2)C1.

What is the InChIKey of tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is MXCXGCZIBXDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67N9O5/c1-56(2,3)70-55(69)61-44-22-25-65(34-44)36-52(67)63-53-47(29-40-14-8-10-18-46(40)49(53)27-37-12-11-23-57-30-37)41-26-38(31-58-32-41)28-48-45-17-9-7-13-39(45)19-20-50(48)62-51(66)35-64-24-21-43(33-64)60-54(68)59-42-15-5-4-6-16-42/h4-18,23,26,30-32,43-44,47-50,53H,19-22,24-25,27-29,33-36H2,1-3H3,(H,61,69)(H,62,66)(H,63,67)(H2,59,60,68).

What are the key properties of tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 946.21 g/mol, XLogP of 6.88, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 142042713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).