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

C49H61N9O9S — CID 141485606

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

(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid (PubChem CID 141485606) has the molecular formula C49H61N9O9S and a molecular weight of 952.15 g/mol. Its IUPAC name is (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid
• PubChem CID: 141485606
• Molecular Formula: C49H61N9O9S
• Molecular Weight: 952.15 g/mol
• Exact Mass: 951.43
• IUPAC Name: (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)CC[C@@H](C(=O)O)N(C)C)CC1
• InChI: InChI=1S/C49H61N9O9S/c1-49(2,3)31-27-38(45(66-7)39(28-31)55-68(8)64)54-48(63)53-37-15-17-41(35-12-10-9-11-34(35)37)67-33-19-20-50-43(30-33)52-32-13-14-36(42(29-32)65-6)46(60)51-21-22-57-23-25-58(26-24-57)44(59)18-16-40(47(61)62)56(4)5/h9-15,17,19-20,27-30,40,55H,16,18,21-26H2,1-8H3,(H,50,52)(H,51,60)(H,61,62)(H2,53,54,63)/t40-,68?/m0/s1
• InChIKey: SHZDUSFDLSPQLF-QEQKYSJGSA-N
• XLogP: 7.10
• TPSA: 216.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.15
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid (CID 141485606) is (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)CC[C@@H](C(=O)O)N(C)C)CC1.

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

The InChIKey is SHZDUSFDLSPQLF-QEQKYSJGSA-N. The full InChI is InChI=1S/C49H61N9O9S/c1-49(2,3)31-27-38(45(66-7)39(28-31)55-68(8)64)54-48(63)53-37-15-17-41(35-12-10-9-11-34(35)37)67-33-19-20-50-43(30-33)52-32-13-14-36(42(29-32)65-6)46(60)51-21-22-57-23-25-58(26-24-57)44(59)18-16-40(47(61)62)56(4)5/h9-15,17,19-20,27-30,40,55H,16,18,21-26H2,1-8H3,(H,50,52)(H,51,60)(H,61,62)(H2,53,54,63)/t40-,68?/m0/s1.

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

(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid has a molecular weight of 952.15 g/mol, XLogP of 7.10, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 141485606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).