benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

C42H51N7O5S — CID 164556328

About benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 164556328) has the molecular formula C42H51N7O5S and a molecular weight of 765.98 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 164556328
• Molecular Formula: C42H51N7O5S
• Molecular Weight: 765.98 g/mol
• Exact Mass: 765.37
• IUPAC Name: benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)cc2nc(-c3cc4ccc(C(N[S@](=O)C(C)(C)C)C5CC5)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C42H51N7O5S/c1-26-37(34-20-30-17-18-33(44-39(30)48(34)23-27-13-14-27)38(29-15-16-29)46-55(52)42(2,3)4)45-35-21-31(22-36(53-5)49(26)35)40(50)47-19-9-12-32(24-47)43-41(51)54-25-28-10-7-6-8-11-28/h6-8,10-11,17-18,20-22,27,29,32,38,46H,9,12-16,19,23-25H2,1-5H3,(H,43,51)/t32-,38?,55-/m1/s1
• InChIKey: LKXMEVYGADYBIW-RAECTJRGSA-N
• XLogP: 7.11
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 164556328) is benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)cc2nc(-c3cc4ccc(C(N[S@](=O)C(C)(C)C)C5CC5)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is LKXMEVYGADYBIW-RAECTJRGSA-N. The full InChI is InChI=1S/C42H51N7O5S/c1-26-37(34-20-30-17-18-33(44-39(30)48(34)23-27-13-14-27)38(29-15-16-29)46-55(52)42(2,3)4)45-35-21-31(22-36(53-5)49(26)35)40(50)47-19-9-12-32(24-47)43-41(51)54-25-28-10-7-6-8-11-28/h6-8,10-11,17-18,20-22,27,29,32,38,46H,9,12-16,19,23-25H2,1-5H3,(H,43,51)/t32-,38?,55-/m1/s1.

What are the key properties of benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 765.98 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R)-1-[2-[6-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164556328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).