(2R)-2-amino-4-[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]-4-oxobutanoic acid

C46H55N9O10S — CID 121255518

About (2R)-2-amino-4-[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]-4-oxobutanoic acid

(2R)-2-amino-4-[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]-4-oxobutanoic acid (PubChem CID 121255518) has the molecular formula C46H55N9O10S and a molecular weight of 926.07 g/mol. Its IUPAC name is (2R)-2-amino-4-[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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-4-[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]-4-oxobutanoic acid
• PubChem CID: 121255518
• Molecular Formula: C46H55N9O10S
• Molecular Weight: 926.07 g/mol
• Exact Mass: 925.38
• IUPAC Name: (2R)-2-amino-4-[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]-4-oxobutanoic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)C[C@@H](N)C(=O)O)CC1
• InChI: InChI=1S/C46H55N9O10S/c1-46(2,3)28-23-36(42(64-5)37(24-28)53-66(6,61)62)52-45(60)51-35-13-14-38(32-10-8-7-9-31(32)35)65-30-15-16-48-40(26-30)50-29-11-12-33(39(25-29)63-4)43(57)49-17-18-54-19-21-55(22-20-54)41(56)27-34(47)44(58)59/h7-16,23-26,34,53H,17-22,27,47H2,1-6H3,(H,48,50)(H,49,57)(H,58,59)(H2,51,52,60)/t34-/m1/s1
• InChIKey: IAAROGGPYXORQA-UUWRZZSWSA-N
• XLogP: 5.78
• TPSA: 255.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	926.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[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]-4-oxobutanoic acid?

The IUPAC name of (2R)-2-amino-4-[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]-4-oxobutanoic acid (CID 121255518) is (2R)-2-amino-4-[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]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-2-amino-4-[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]-4-oxobutanoic acid?

The canonical SMILES for (2R)-2-amino-4-[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]-4-oxobutanoic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCN(C(=O)C[C@@H](N)C(=O)O)CC1.

What is the InChIKey of (2R)-2-amino-4-[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]-4-oxobutanoic acid?

The InChIKey is IAAROGGPYXORQA-UUWRZZSWSA-N. The full InChI is InChI=1S/C46H55N9O10S/c1-46(2,3)28-23-36(42(64-5)37(24-28)53-66(6,61)62)52-45(60)51-35-13-14-38(32-10-8-7-9-31(32)35)65-30-15-16-48-40(26-30)50-29-11-12-33(39(25-29)63-4)43(57)49-17-18-54-19-21-55(22-20-54)41(56)27-34(47)44(58)59/h7-16,23-26,34,53H,17-22,27,47H2,1-6H3,(H,48,50)(H,49,57)(H,58,59)(H2,51,52,60)/t34-/m1/s1.

What are the key properties of (2R)-2-amino-4-[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]-4-oxobutanoic acid?

(2R)-2-amino-4-[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]-4-oxobutanoic acid has a molecular weight of 926.07 g/mol, XLogP of 5.78, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-[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]-4-oxobutanoic acid is sourced from PubChem (CID 121255518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).