4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide

C42H49N7O8S — CID 121255293

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide (PubChem CID 121255293) has the molecular formula C42H49N7O8S and a molecular weight of 811.96 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
• PubChem CID: 121255293
• Molecular Formula: C42H49N7O8S
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.34
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[C@@H](O)C1
• InChI: InChI=1S/C42H49N7O8S/c1-42(2,3)26-21-34(39(56-5)35(22-26)48-58(6,53)54)47-41(52)46-33-13-14-36(31-10-8-7-9-30(31)33)57-29-15-17-43-38(24-29)45-27-11-12-32(37(23-27)55-4)40(51)44-18-20-49-19-16-28(50)25-49/h7-15,17,21-24,28,48,50H,16,18-20,25H2,1-6H3,(H,43,45)(H,44,51)(H2,46,47,52)/t28-/m1/s1
• InChIKey: VRYGHRNZIQASNH-MUUNZHRXSA-N
• XLogP: 6.90
• TPSA: 192.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide (CID 121255293) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[C@@H](O)C1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide?

The InChIKey is VRYGHRNZIQASNH-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H49N7O8S/c1-42(2,3)26-21-34(39(56-5)35(22-26)48-58(6,53)54)47-41(52)46-33-13-14-36(31-10-8-7-9-30(31)33)57-29-15-17-43-38(24-29)45-27-11-12-32(37(23-27)55-4)40(51)44-18-20-49-19-16-28(50)25-49/h7-15,17,21-24,28,48,50H,16,18-20,25H2,1-6H3,(H,43,45)(H,44,51)(H2,46,47,52)/t28-/m1/s1.

What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide?

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide has a molecular weight of 811.96 g/mol, XLogP of 6.90, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 121255293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).