(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid

C48H59N9O10S — CID 121255227

About (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid

(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 121255227) has the molecular formula C48H59N9O10S and a molecular weight of 954.12 g/mol. Its IUPAC name is (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid
• PubChem CID: 121255227
• Molecular Formula: C48H59N9O10S
• Molecular Weight: 954.12 g/mol
• Exact Mass: 953.41
• IUPAC Name: (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid
• SMILES: CN[C@@H](CCC(=O)N1CCN(CCNC(=O)c2ccc(Nc3cc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)c5ccccc45)ccn3)cc2OC)CC1)C(=O)O
• InChI: InChI=1S/C48H59N9O10S/c1-48(2,3)30-26-38(44(66-6)39(27-30)55-68(7,63)64)54-47(62)53-36-14-16-40(34-11-9-8-10-33(34)36)67-32-18-19-50-42(29-32)52-31-12-13-35(41(28-31)65-5)45(59)51-20-21-56-22-24-57(25-23-56)43(58)17-15-37(49-4)46(60)61/h8-14,16,18-19,26-29,37,49,55H,15,17,20-25H2,1-7H3,(H,50,52)(H,51,59)(H,60,61)(H2,53,54,62)/t37-/m0/s1
• InChIKey: GHTKFOYQHGPPPW-QNGWXLTQSA-N
• XLogP: 6.43
• TPSA: 241.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid (CID 121255227) is (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)N1CCN(CCNC(=O)c2ccc(Nc3cc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)c5ccccc45)ccn3)cc2OC)CC1)C(=O)O.

What is the InChIKey of (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid?

The InChIKey is GHTKFOYQHGPPPW-QNGWXLTQSA-N. The full InChI is InChI=1S/C48H59N9O10S/c1-48(2,3)30-26-38(44(66-6)39(27-30)55-68(7,63)64)54-47(62)53-36-14-16-40(34-11-9-8-10-33(34)36)67-32-18-19-50-42(29-32)52-31-12-13-35(41(28-31)65-5)45(59)51-20-21-56-22-24-57(25-23-56)43(58)17-15-37(49-4)46(60)61/h8-14,16,18-19,26-29,37,49,55H,15,17,20-25H2,1-7H3,(H,50,52)(H,51,59)(H,60,61)(H2,53,54,62)/t37-/m0/s1.

What are the key properties of (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid?

(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 954.12 g/mol, XLogP of 6.43, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 121255227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).